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Ac4AsP2Se

Alexandria ALEX

Alex-ID: agm017141030 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Ac4AsP2Se
Alex-ID
agm017141030
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
253.80
ų
Cell a
7.7565
Å
Cell b
7.7565
Å
Cell c
7.7565
Å
α angle
131.84
°
β angle
131.84
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4AsP2Se
Ac
4.00 · 50.0%
As
1.00 · 12.5%
P
2.00 · 25.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.6263
eV/atom
Corrected total energy
-48.4037
eV
Raw total energy
-48.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Ac6As5Se Ac4P3Se Ac3P2Se

Computed at

2024-08-04 15:36:06.592694

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: agm017141030).

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 agm017141030
data_agm017141030
_cell_length_a     7.75653
_cell_length_b     7.75653
_cell_length_c     7.75653
_cell_angle_alpha  131.83933
_cell_angle_beta   131.83933
_cell_angle_gamma  70.48291
_cell_volume       253.80260
_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 0.25366 0.25366 0.00000 1.00000
  Ac2 Ac 0.74634 0.74634 0.00000 1.00000
  Ac3 Ac 0.00740 0.50740 0.50000 1.00000
  Ac4 Ac 0.49260 0.99260 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
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