Li3As7
Alexandria ALEXAlex-ID: agm005236160 · Space group: Pbca (#61)
Basic Information
Formula
Li3As7
Alex-ID
agm005236160
Elements
2
Sites
160
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
3,702.45
ų
Cell a
12.6980
Å
Cell b
12.7587
Å
Cell c
22.8533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3As7
Li
48.00 · 30.0%
As
112.00 · 70.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2971
eV/atom
Corrected total energy
-660.1464
eV
Raw total energy
-660.1463
eV
Electronic Structure
Indirect band gap
1.3814
eV
Direct band gap
1.3814
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7_19_spg61
Decomposition
Li3As7
Computed at
2023-04-30 16:43:47.554766
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236160).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005236160
data_agm005236160
_cell_length_a 12.69800
_cell_length_b 12.75868
_cell_length_c 22.85328
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3702.45471
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.79111 0.53442 0.80467 1.00000
Li2 Li 0.01959 0.24101 0.84636 1.00000
Li3 Li 0.11610 0.42281 0.48551 1.00000
Li4 Li 0.20889 0.96558 0.30467 1.00000
Li5 Li 0.81364 0.00482 0.31680 1.00000
Li6 Li 0.31364 0.49518 0.31680 1.00000
Li7 Li 0.29111 0.96558 0.80467 1.00000
Li8 Li 0.18636 0.99518 0.68320 1.00000
Li9 Li 0.48041 0.24101 0.34636 1.00000
Li10 Li 0.68636 0.50482 0.68320 1.00000
Li11 Li 0.98041 0.25899 0.34636 1.00000
Li12 Li 0.80383 0.32771 0.84707 1.00000
Li13 Li 0.80383 0.82771 0.65293 1.00000
Li14 Li 0.88390 0.07719 0.98551 1.00000
Li15 Li 0.18244 0.75138 0.92847 1.00000
Li16 Li 0.81364 0.50482 0.18320 1.00000
Li17 Li 0.19617 0.67229 0.15293 1.00000
Li18 Li 0.68244 0.24862 0.57153 1.00000
Li19 Li 0.30383 0.17229 0.84707 1.00000
Li20 Li 0.30383 0.67229 0.65293 1.00000
Li21 Li 0.18636 0.49518 0.81680 1.00000
Li22 Li 0.51959 0.25899 0.84636 1.00000
Li23 Li 0.29111 0.46558 0.69533 1.00000
Li24 Li 0.68636 0.00482 0.81680 1.00000
Li25 Li 0.19617 0.17229 0.34707 1.00000
Li26 Li 0.51959 0.75899 0.65364 1.00000
Li27 Li 0.01959 0.74101 0.65364 1.00000
Li28 Li 0.31364 0.99518 0.18320 1.00000
Li29 Li 0.20889 0.46558 0.19533 1.00000
Li30 Li 0.68244 0.74862 0.92847 1.00000
Li31 Li 0.38390 0.42281 0.98551 1.00000
Li32 Li 0.79111 0.03442 0.69533 1.00000
Li33 Li 0.31756 0.25138 0.07153 1.00000
Li34 Li 0.70889 0.03442 0.19533 1.00000
Li35 Li 0.69617 0.82771 0.15293 1.00000
Li36 Li 0.38390 0.92281 0.51449 1.00000
Li37 Li 0.88390 0.57719 0.51449 1.00000
Li38 Li 0.98041 0.75899 0.15364 1.00000
Li39 Li 0.61610 0.57719 0.01449 1.00000
Li40 Li 0.18244 0.25138 0.57153 1.00000
Li41 Li 0.61610 0.07719 0.48551 1.00000
Li42 Li 0.31756 0.75138 0.42847 1.00000
Li43 Li 0.70889 0.53442 0.30467 1.00000
Li44 Li 0.69617 0.32771 0.34707 1.00000
Li45 Li 0.11610 0.92281 0.01449 1.00000
Li46 Li 0.81756 0.74862 0.42847 1.00000
Li47 Li 0.48041 0.74101 0.15364 1.00000
Li48 Li 0.81756 0.24862 0.07153 1.00000
As1 As 0.14793 0.85818 0.21144 1.00000
As2 As 0.02034 0.39707 0.13021 1.00000
As3 As 0.52034 0.60293 0.36979 1.00000
As4 As 0.64619 0.37491 0.77477 1.00000
As5 As 0.89232 0.23609 0.69802 1.00000
As6 As 0.91272 0.84526 0.96394 1.00000
As7 As 0.99422 0.00875 0.78890 1.00000
As8 As 0.97966 0.10293 0.63021 1.00000
As9 As 0.34813 0.53849 0.51184 1.00000
As10 As 0.08955 0.22754 0.69030 1.00000
As11 As 0.58955 0.27246 0.69030 1.00000
As12 As 0.85381 0.87491 0.22523 1.00000
As13 As 0.49422 0.49125 0.78890 1.00000
As14 As 0.00578 0.49125 0.28890 1.00000
As15 As 0.85010 0.27845 0.95412 1.00000
As16 As 0.52038 0.44142 0.31233 1.00000
As17 As 0.64793 0.14182 0.28856 1.00000
As18 As 0.97966 0.60293 0.86979 1.00000
As19 As 0.47962 0.05858 0.81233 1.00000
As20 As 0.14619 0.12509 0.77477 1.00000
As21 As 0.16263 0.26407 0.95415 1.00000
As22 As 0.85207 0.14182 0.78856 1.00000
As23 As 0.50578 0.00875 0.28890 1.00000
As24 As 0.26534 0.55464 0.92542 1.00000
As25 As 0.50578 0.50875 0.21110 1.00000
As26 As 0.39232 0.76391 0.80198 1.00000
As27 As 0.10768 0.76391 0.30198 1.00000
As28 As 0.83737 0.23593 0.45415 1.00000
As29 As 0.57618 0.40946 0.92919 1.00000
As30 As 0.92382 0.40946 0.42919 1.00000
As31 As 0.02038 0.55858 0.18767 1.00000
As32 As 0.07618 0.09054 0.92919 1.00000
As33 As 0.16263 0.76407 0.54585 1.00000
As34 As 0.42382 0.09054 0.42919 1.00000
As35 As 0.35207 0.35818 0.78856 1.00000
As36 As 0.52038 0.94142 0.18767 1.00000
As37 As 0.22110 0.96849 0.91591 1.00000
As38 As 0.85381 0.37491 0.27477 1.00000
As39 As 0.41045 0.72754 0.30970 1.00000
As40 As 0.23466 0.05464 0.07458 1.00000
As41 As 0.42382 0.59054 0.07081 1.00000
As42 As 0.84813 0.46151 0.98816 1.00000
As43 As 0.35381 0.62509 0.22523 1.00000
As44 As 0.22110 0.46849 0.58409 1.00000
As45 As 0.65187 0.46151 0.48816 1.00000
As46 As 0.99422 0.50875 0.71110 1.00000
As47 As 0.97962 0.94142 0.68767 1.00000
As48 As 0.83737 0.73593 0.04585 1.00000
As49 As 0.60768 0.73609 0.30198 1.00000
As50 As 0.33737 0.76407 0.04585 1.00000
As51 As 0.35381 0.12509 0.27477 1.00000
As52 As 0.41272 0.65474 0.96394 1.00000
As53 As 0.49422 0.99125 0.71110 1.00000
As54 As 0.35207 0.85818 0.71144 1.00000
As55 As 0.23466 0.55464 0.42542 1.00000
As56 As 0.85207 0.64182 0.71144 1.00000
As57 As 0.66263 0.23593 0.95415 1.00000
As58 As 0.15187 0.53849 0.01184 1.00000
As59 As 0.77890 0.53151 0.41591 1.00000
As60 As 0.07618 0.59054 0.57081 1.00000
As61 As 0.66263 0.73593 0.54585 1.00000
As62 As 0.02038 0.05858 0.31233 1.00000
As63 As 0.77890 0.03151 0.08409 1.00000
As64 As 0.85010 0.77845 0.54588 1.00000
As65 As 0.92382 0.90946 0.07081 1.00000
As66 As 0.15187 0.03849 0.48816 1.00000
As67 As 0.39232 0.26391 0.69802 1.00000
As68 As 0.73466 0.44536 0.07458 1.00000
As69 As 0.52034 0.10293 0.13021 1.00000
As70 As 0.26534 0.05464 0.57458 1.00000
As71 As 0.02034 0.89707 0.36979 1.00000
As72 As 0.76534 0.94536 0.92542 1.00000
As73 As 0.47962 0.55858 0.68767 1.00000
As74 As 0.58728 0.84526 0.46394 1.00000
As75 As 0.97962 0.44142 0.81233 1.00000
As76 As 0.91045 0.77246 0.30970 1.00000
As77 As 0.58728 0.34526 0.03606 1.00000
As78 As 0.14990 0.72155 0.04588 1.00000
As79 As 0.73466 0.94536 0.42542 1.00000
As80 As 0.64990 0.27845 0.45412 1.00000
As81 As 0.89232 0.73609 0.80198 1.00000
As82 As 0.64619 0.87491 0.72523 1.00000
As83 As 0.64793 0.64182 0.21144 1.00000
As84 As 0.84813 0.96151 0.51184 1.00000
As85 As 0.76534 0.44536 0.57458 1.00000
As86 As 0.47966 0.39707 0.63021 1.00000
As87 As 0.41272 0.15474 0.53606 1.00000
As88 As 0.08955 0.72754 0.80970 1.00000
As89 As 0.35010 0.72155 0.54588 1.00000
As90 As 0.58955 0.77246 0.80970 1.00000
As91 As 0.64990 0.77845 0.04588 1.00000
As92 As 0.10768 0.26391 0.19802 1.00000
As93 As 0.14619 0.62509 0.72523 1.00000
As94 As 0.34813 0.03849 0.98816 1.00000
As95 As 0.14793 0.35818 0.28856 1.00000
As96 As 0.27890 0.96849 0.41591 1.00000
As97 As 0.91045 0.27246 0.19030 1.00000
As98 As 0.60768 0.23609 0.19802 1.00000
As99 As 0.33737 0.26407 0.45415 1.00000
As100 As 0.57618 0.90946 0.57081 1.00000
As101 As 0.27890 0.46849 0.08409 1.00000
As102 As 0.72110 0.53151 0.91591 1.00000
As103 As 0.72110 0.03151 0.58409 1.00000
As104 As 0.91272 0.34526 0.53606 1.00000
As105 As 0.08728 0.15474 0.03606 1.00000
As106 As 0.14990 0.22155 0.45412 1.00000
As107 As 0.00578 0.99125 0.21110 1.00000
As108 As 0.47966 0.89707 0.86979 1.00000
As109 As 0.08728 0.65474 0.46394 1.00000
As110 As 0.65187 0.96151 0.01184 1.00000
As111 As 0.41045 0.22754 0.19030 1.00000
As112 As 0.35010 0.22155 0.95412 1.00000
