Navigation

HEAS Data Platform · Materials Science Database

AgSb2P

Alexandria ALEX

Alex-ID: agm005496767 · Space group: P4/nmm (#129)

Basic Information

Formula
AgSb2P
Alex-ID
agm005496767
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
183.38
ų
Cell a
4.0839
Å
Cell b
4.0839
Å
Cell c
10.9949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSb2P
Ag
2.00 · 25.0%
Sb
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4016
eV/atom
Formation energy
0.3947
eV/atom
Corrected total energy
-29.8538
eV
Raw total energy
-29.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
4.8389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_251_spg129

Decomposition

Ag Sb Ag3P11

Computed at

2023-03-19 03:10:06.419313

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: agm005496767).

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 agm005496767
data_agm005496767
_cell_length_a     4.08391
_cell_length_b     4.08391
_cell_length_c     10.99494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.37721
_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
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.70376 1.00000
  Sb4 Sb 0.00000 0.50000 0.29624 1.00000
  P1 P 0.50000 0.00000 0.23424 1.00000
  P2 P 0.00000 0.50000 0.76576 1.00000
Get direct link