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Cr2AsP

Alexandria ALEX

Alex-ID: agm002876830 · Space group: I-42d (#122)

Basic Information

Formula
Cr2AsP
Alex-ID
agm002876830
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
168.38
ų
Cell a
5.4918
Å
Cell b
5.4918
Å
Cell c
6.8006
Å
α angle
66.19
°
β angle
66.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2AsP
Cr
4.00 · 50.0%
As
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5209
eV/atom
Formation energy
0.1430
eV/atom
Corrected total energy
-57.4684
eV
Raw total energy
-57.4684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
3.3930
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

CrAs CrP

Computed at

2017-01-17 01:13:16

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: agm002876830).

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 agm002876830
data_agm002876830
_cell_length_a     5.49179
_cell_length_b     5.49179
_cell_length_c     6.80064
_cell_angle_alpha  66.18595
_cell_angle_beta   66.18595
_cell_angle_gamma  90.00000
_cell_volume       168.37896
_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 0.60682 0.12500 0.25000 1.00000
  Cr2 Cr 0.14318 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.39318 0.75000 1.00000
  Cr4 Cr 0.87500 0.85682 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
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