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Al2CrP

Alexandria ALEX

Alex-ID: agm002787285 · Space group: I-42d (#122)

Basic Information

Formula
Al2CrP
Alex-ID
agm002787285
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
122.87
ų
Cell a
7.0167
Å
Cell b
7.0167
Å
Cell c
5.5538
Å
α angle
50.82
°
β angle
50.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CrP
Cr
2.00 · 25.0%
Al
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7385
eV/atom
Formation energy
0.3612
eV/atom
Corrected total energy
-42.1588
eV
Raw total energy
-42.1588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2201
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Al3Cr4 Al3Cr AlP

Computed at

2016-01-13 21:43:13

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: agm002787285).

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 agm002787285
data_agm002787285
_cell_length_a     7.01666
_cell_length_b     7.01666
_cell_length_c     5.55383
_cell_angle_alpha  50.82466
_cell_angle_beta   50.82466
_cell_angle_gamma  90.00000
_cell_volume       122.86961
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.59243 0.12500 0.25000 1.00000
  Al2 Al 0.15757 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.40757 0.75000 1.00000
  Al4 Al 0.87500 0.84243 0.75000 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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