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CrP4(CO)2

Alexandria ALEX

Alex-ID: agm005283304 · Space group: C2/c (#15)

Basic Information

Formula
CrP4(CO)2
Alex-ID
agm005283304
Elements
4
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
663.46
ų
Cell a
7.6312
Å
Cell b
7.6312
Å
Cell c
14.5463
Å
α angle
76.40
°
β angle
76.40
°
γ angle
118.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrP4(CO)2
Cr
2.00 · 11.1%
P
8.00 · 44.4%
C
4.00 · 22.2%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.9611
eV/atom
Formation energy
-0.0028
eV/atom
Corrected total energy
-119.3037
eV
Raw total energy
-112.4685
eV

Electronic Structure

Indirect band gap
0.8837
eV
Direct band gap
0.9174
eV
DOS at Fermi level
-0.2248
Total magnetisation
8.0858
μB

Additional Information

Prototype ID

AB2C2D4_464_spg15

Decomposition

CrP4 Cr(PO3)3 C P

Computed at

2023-05-07 21:57:57.816608

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: agm005283304).

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 agm005283304
data_agm005283304
_cell_length_a     7.63116
_cell_length_b     7.63116
_cell_length_c     14.54634
_cell_angle_alpha  76.39539
_cell_angle_beta   76.39539
_cell_angle_gamma  118.22023
_cell_volume       663.45744
_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 0.92747 0.07253 0.75000 1.00000
  Cr2 Cr 0.07253 0.92747 0.25000 1.00000
  P1 P 0.78120 0.16676 0.89595 1.00000
  P2 P 0.83324 0.21880 0.60405 1.00000
  P3 P 0.21880 0.83324 0.10405 1.00000
  P4 P 0.16676 0.78120 0.39595 1.00000
  P5 P 0.12914 0.42952 0.58741 1.00000
  P6 P 0.57048 0.87086 0.91259 1.00000
  P7 P 0.87086 0.57048 0.41259 1.00000
  P8 P 0.42952 0.12914 0.08741 1.00000
  C1 C 0.19138 0.16460 0.79109 1.00000
  C2 C 0.83540 0.80862 0.70891 1.00000
  C3 C 0.80862 0.83540 0.20891 1.00000
  C4 C 0.16460 0.19138 0.29109 1.00000
  O1 O 0.33200 0.22502 0.81761 1.00000
  O2 O 0.77498 0.66800 0.68239 1.00000
  O3 O 0.66800 0.77498 0.18239 1.00000
  O4 O 0.22502 0.33200 0.31761 1.00000
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