Sr14GaAs11
Alexandria ALEXAlex-ID: agm005281208 · Space group: Iba2 (#45)
Basic Information
Formula
Sr14GaAs11
Alex-ID
agm005281208
Elements
3
Sites
104
Space group
Iba2 (#45)
Crystal system
orthorhombic
Volume
3,093.89
ų
Cell a
16.2266
Å
Cell b
16.2266
Å
Cell c
16.2266
Å
α angle
61.70
°
β angle
61.68
°
γ angle
92.96
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr14GaAs11
Sr
56.00 · 53.8%
Ga
4.00 · 3.8%
As
44.00 · 42.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1145
eV/atom
Corrected total energy
-427.2131
eV
Raw total energy
-427.2131
eV
Electronic Structure
Indirect band gap
0.5198
eV
Direct band gap
0.5198
eV
DOS at Fermi level
-0.8154
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB11C14_0_spg142
Decomposition
Sr14GaAs11
Computed at
2023-04-29 06:23:30.777329
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: agm005281208).
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 agm005281208
data_agm005281208
_cell_length_a 16.22660
_cell_length_b 16.22660
_cell_length_c 16.22660
_cell_angle_alpha 61.70276
_cell_angle_beta 61.67966
_cell_angle_gamma 92.95510
_cell_volume 3093.89212
_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
Sr1 Sr 0.75426 0.37304 0.53434 1.00000
Sr2 Sr 0.25426 0.78860 0.61877 1.00000
Sr3 Sr 0.37426 0.75917 0.02289 1.00000
Sr4 Sr 0.87426 0.89715 0.38491 1.00000
Sr5 Sr 0.24268 0.62726 0.47601 1.00000
Sr6 Sr 0.74268 0.21869 0.38458 1.00000
Sr7 Sr 0.62800 0.24742 0.96470 1.00000
Sr8 Sr 0.12800 0.09270 0.61942 1.00000
Sr9 Sr 0.89673 0.87274 0.88458 1.00000
Sr10 Sr 0.39673 0.28131 0.97601 1.00000
Sr11 Sr 0.78788 0.25258 0.11942 1.00000
Sr12 Sr 0.28788 0.40730 0.46470 1.00000
Sr13 Sr 0.09263 0.12696 0.11877 1.00000
Sr14 Sr 0.59263 0.71140 0.03434 1.00000
Sr15 Sr 0.21794 0.74083 0.88491 1.00000
Sr16 Sr 0.71794 0.60285 0.52289 1.00000
Sr17 Sr 0.98131 0.62622 0.90048 1.00000
Sr18 Sr 0.48131 0.38179 0.64491 1.00000
Sr19 Sr 0.62477 0.98072 0.40093 1.00000
Sr20 Sr 0.12477 0.52569 0.35596 1.00000
Sr21 Sr 0.01829 0.37105 0.09949 1.00000
Sr22 Sr 0.51829 0.61778 0.35276 1.00000
Sr23 Sr 0.36955 0.01752 0.60022 1.00000
Sr24 Sr 0.86955 0.46977 0.64797 1.00000
Sr25 Sr 0.52946 0.12895 0.85276 1.00000
Sr26 Sr 0.02946 0.88222 0.59949 1.00000
Sr27 Sr 0.38226 0.48248 0.14797 1.00000
Sr28 Sr 0.88226 0.03023 0.10022 1.00000
Sr29 Sr 0.47329 0.87378 0.14491 1.00000
Sr30 Sr 0.97329 0.11821 0.40048 1.00000
Sr31 Sr 0.61835 0.51928 0.85596 1.00000
Sr32 Sr 0.11835 0.97431 0.90093 1.00000
Sr33 Sr 0.66320 0.43302 0.08838 1.00000
Sr34 Sr 0.16320 0.25158 0.76982 1.00000
Sr35 Sr 0.43725 0.66477 0.58453 1.00000
Sr36 Sr 0.93725 0.52178 0.22752 1.00000
Sr37 Sr 0.33314 0.55389 0.92158 1.00000
Sr38 Sr 0.83314 0.75472 0.22075 1.00000
Sr39 Sr 0.55783 0.33438 0.41798 1.00000
Sr40 Sr 0.05783 0.47581 0.77655 1.00000
Sr41 Sr 0.52453 0.94611 0.72075 1.00000
Sr42 Sr 0.02453 0.74528 0.42158 1.00000
Sr43 Sr 0.24763 0.16562 0.27655 1.00000
Sr44 Sr 0.74763 0.02419 0.91798 1.00000
Sr45 Sr 0.47860 0.06698 0.26982 1.00000
Sr46 Sr 0.97860 0.24842 0.58838 1.00000
Sr47 Sr 0.75070 0.83523 0.72752 1.00000
Sr48 Sr 0.25070 0.97822 0.08453 1.00000
Sr49 Sr 0.60015 0.75000 0.64985 1.00000
Sr50 Sr 0.10015 0.75000 0.14985 1.00000
Sr51 Sr 0.74677 0.59731 0.14965 1.00000
Sr52 Sr 0.24677 0.39642 0.85054 1.00000
Sr53 Sr 0.39879 0.25000 0.35121 1.00000
Sr54 Sr 0.89879 0.25000 0.85121 1.00000
Sr55 Sr 0.75304 0.10358 0.64965 1.00000
Sr56 Sr 0.25304 0.90269 0.35054 1.00000
Ga1 Ga 0.62414 0.87545 0.25039 1.00000
Ga2 Ga 0.12414 0.37454 0.25130 1.00000
Ga3 Ga 0.87416 0.62455 0.75130 1.00000
Ga4 Ga 0.37416 0.12546 0.75039 1.00000
As1 As 0.26114 0.01105 0.47834 1.00000
As2 As 0.76114 0.23948 0.74991 1.00000
As3 As 0.01061 0.26052 0.97834 1.00000
As4 As 0.51061 0.48895 0.24991 1.00000
As5 As 0.74529 0.99534 0.50956 1.00000
As6 As 0.24529 0.75485 0.25005 1.00000
As7 As 0.99510 0.74515 0.00956 1.00000
As8 As 0.49510 0.50466 0.75005 1.00000
As9 As 0.81401 0.42782 0.87964 1.00000
As10 As 0.31401 0.19365 0.61380 1.00000
As11 As 0.42833 0.81690 0.37959 1.00000
As12 As 0.92833 0.30791 0.38857 1.00000
As13 As 0.18439 0.57087 0.12132 1.00000
As14 As 0.68439 0.80571 0.38648 1.00000
As15 As 0.57158 0.18743 0.62111 1.00000
As16 As 0.07158 0.69269 0.61585 1.00000
As17 As 0.30781 0.92913 0.88648 1.00000
As18 As 0.80781 0.69429 0.62132 1.00000
As19 As 0.19146 0.31257 0.11585 1.00000
As20 As 0.69146 0.80731 0.12111 1.00000
As21 As 0.69255 0.07218 0.11380 1.00000
As22 As 0.19255 0.30635 0.37964 1.00000
As23 As 0.80352 0.68310 0.88857 1.00000
As24 As 0.30352 0.19209 0.87959 1.00000
As25 As 0.82594 0.42760 0.15397 1.00000
As26 As 0.32594 0.47991 0.60165 1.00000
As27 As 0.42814 0.82393 0.65601 1.00000
As28 As 0.92814 0.58415 0.39579 1.00000
As29 As 0.17959 0.57227 0.84248 1.00000
As30 As 0.67959 0.52207 0.39268 1.00000
As31 As 0.57262 0.17725 0.34488 1.00000
As32 As 0.07262 0.41750 0.60463 1.00000
As33 As 0.58525 0.92773 0.89268 1.00000
As34 As 0.08525 0.97793 0.34248 1.00000
As35 As 0.47787 0.32275 0.10463 1.00000
As36 As 0.97787 0.08250 0.84488 1.00000
As37 As 0.41844 0.07240 0.10165 1.00000
As38 As 0.91844 0.02009 0.65397 1.00000
As39 As 0.52006 0.67607 0.89579 1.00000
As40 As 0.02006 0.91585 0.15601 1.00000
As41 As 0.11235 0.86212 0.77574 1.00000
As42 As 0.61235 0.38809 0.74977 1.00000
As43 As 0.86214 0.11191 0.27574 1.00000
As44 As 0.36214 0.63788 0.24977 1.00000
