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LaAgAs2

Alexandria ALEX

Alex-ID: agm005248530 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
LaAgAs2
Alex-ID
agm005248530
Elements
3
Sites
32
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
783.82
ų
Cell a
6.1174
Å
Cell b
6.0134
Å
Cell c
21.3076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAgAs2
La
8.00 · 25.0%
Ag
8.00 · 25.0%
As
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-0.6797
eV/atom
Corrected total energy
-158.3719
eV
Raw total energy
-158.3719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0739
eV
DOS at Fermi level
12.4228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12266_spg57

Decomposition

LaAgAs2

Computed at

2024-10-03 22:16:28

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: agm005248530).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005248530
data_agm005248530
_cell_length_a     6.11737
_cell_length_b     6.01337
_cell_length_c     21.30759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       783.82105
_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
  La1 La 0.95287 0.75000 0.36412 1.00000
  La2 La 0.04713 0.25000 0.63588 1.00000
  La3 La 0.95287 0.25000 0.13588 1.00000
  La4 La 0.04713 0.75000 0.86412 1.00000
  La5 La 0.47570 0.25000 0.37287 1.00000
  La6 La 0.52430 0.75000 0.62713 1.00000
  La7 La 0.47570 0.75000 0.12713 1.00000
  La8 La 0.52430 0.25000 0.87287 1.00000
  Ag1 Ag 0.41182 0.75000 0.43829 1.00000
  Ag2 Ag 0.58818 0.25000 0.56171 1.00000
  Ag3 Ag 0.41182 0.25000 0.06171 1.00000
  Ag4 Ag 0.58818 0.75000 0.93829 1.00000
  Ag5 Ag 0.20967 0.50000 0.25000 1.00000
  Ag6 Ag 0.79033 0.00000 0.75000 1.00000
  Ag7 Ag 0.79033 0.50000 0.75000 1.00000
  Ag8 Ag 0.20967 0.00000 0.25000 1.00000
  As1 As 0.79368 0.95947 0.49208 1.00000
  As2 As 0.20632 0.45947 0.50792 1.00000
  As3 As 0.79368 0.04053 0.00792 1.00000
  As4 As 0.20632 0.54053 0.99208 1.00000
  As5 As 0.20632 0.04053 0.50792 1.00000
  As6 As 0.79368 0.54053 0.49208 1.00000
  As7 As 0.20632 0.95947 0.99208 1.00000
  As8 As 0.79368 0.45947 0.00792 1.00000
  As9 As 0.98330 0.25000 0.33478 1.00000
  As10 As 0.01670 0.75000 0.66522 1.00000
  As11 As 0.98330 0.75000 0.16522 1.00000
  As12 As 0.01670 0.25000 0.83478 1.00000
  As13 As 0.48736 0.75000 0.31942 1.00000
  As14 As 0.51264 0.25000 0.68058 1.00000
  As15 As 0.48736 0.25000 0.18058 1.00000
  As16 As 0.51264 0.75000 0.81942 1.00000
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