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LaAg(AsO4)2

Alexandria ALEX

Alex-ID: agm004887952 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
LaAg(AsO4)2
Alex-ID
agm004887952
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
180.54
ų
Cell a
6.1818
Å
Cell b
6.1818
Å
Cell c
6.1818
Å
α angle
106.75
°
β angle
106.75
°
γ angle
115.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAg(AsO4)2
La
1.00 · 8.3%
Ag
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-1.8215
eV/atom
Corrected total energy
-78.6015
eV
Raw total energy
-72.9831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
9.9524
Total magnetisation
2.0691
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

Ag3AsO4 Ag(AsO3)2 LaAsO4 AgO5

Computed at

2023-01-01 22:25:05.630571

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: agm004887952).

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 agm004887952
data_agm004887952
_cell_length_a     6.18185
_cell_length_b     6.18185
_cell_length_c     6.18185
_cell_angle_alpha  106.74695
_cell_angle_beta   106.74695
_cell_angle_gamma  115.06901
_cell_volume       180.54366
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  O1 O 0.40534 0.08368 0.32166 1.00000
  O2 O 0.32857 0.50532 0.17675 1.00000
  O3 O 0.32857 0.15183 0.82325 1.00000
  O4 O 0.76202 0.08368 0.67834 1.00000
  O5 O 0.84817 0.67143 0.17675 1.00000
  O6 O 0.91632 0.23798 0.32166 1.00000
  O7 O 0.91632 0.59466 0.67834 1.00000
  O8 O 0.49468 0.67143 0.82325 1.00000
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