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CrSbP

Alexandria ALEX

Alex-ID: agm002122007 · Space group: C2/m (#12)

Basic Information

Formula
CrSbP
Alex-ID
agm002122007
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.58
ų
Cell a
8.1541
Å
Cell b
3.1388
Å
Cell c
8.1844
Å
α angle
90.00
°
β angle
95.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSbP
Cr
4.00 · 33.3%
Sb
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2467
eV/atom
Formation energy
-0.1210
eV/atom
Corrected total energy
-78.0751
eV
Raw total energy
-78.0751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
8.9324
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC_2991_spg12

Decomposition

Sb CrP

Computed at

2021-11-12 21:28:00.670084

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: agm002122007).

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 agm002122007
data_agm002122007
_cell_length_a     8.15415
_cell_length_b     3.13879
_cell_length_c     8.18436
_cell_angle_alpha  90.00000
_cell_angle_beta   95.29102
_cell_angle_gamma  90.00000
_cell_volume       208.57907
_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
  Cr1 Cr 0.10813 0.00000 0.37666 1.00000
  Cr2 Cr 0.89187 0.00000 0.62334 1.00000
  Cr3 Cr 0.10813 0.50000 0.87666 1.00000
  Cr4 Cr 0.89187 0.50000 0.12334 1.00000
  Sb1 Sb 0.37748 0.00000 0.85581 1.00000
  Sb2 Sb 0.62252 0.00000 0.14419 1.00000
  Sb3 Sb 0.37748 0.50000 0.35581 1.00000
  Sb4 Sb 0.62252 0.50000 0.64419 1.00000
  P1 P 0.11688 0.00000 0.09619 1.00000
  P2 P 0.88312 0.00000 0.90381 1.00000
  P3 P 0.11688 0.50000 0.59619 1.00000
  P4 P 0.88312 0.50000 0.40381 1.00000
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