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Ac4AsPSe2

Alexandria ALEX

Alex-ID: agm040470071 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Ac4AsPSe2
Alex-ID
agm040470071
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
254.95
ų
Cell a
7.7735
Å
Cell b
7.7735
Å
Cell c
7.7735
Å
α angle
131.91
°
β angle
131.91
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4AsPSe2
Ac
4.00 · 50.0%
As
1.00 · 12.5%
P
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.7315
eV/atom
Corrected total energy
-47.3262
eV
Raw total energy
-47.3262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
2.8906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Ac2AsSe Ac2PSe

Computed at

2024-11-08 17:46:29.625951

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: agm040470071).

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 agm040470071
data_agm040470071
_cell_length_a     7.77352
_cell_length_b     7.77352
_cell_length_c     7.77352
_cell_angle_alpha  131.90947
_cell_angle_beta   131.90947
_cell_angle_gamma  70.37205
_cell_volume       254.94894
_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
  Ac1 Ac 0.49111 0.99111 0.50000 1.00000
  Ac2 Ac 0.00889 0.50889 0.50000 1.00000
  Ac3 Ac 0.24605 0.24605 0.00000 1.00000
  Ac4 Ac 0.75395 0.75395 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
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