Cr(PO3)3
Alexandria ALEXAlex-ID: agm005287436 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Cr(PO3)3
Alex-ID
agm005287436
Elements
3
Sites
52
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
620.62
ų
Cell a
8.4377
Å
Cell b
8.5761
Å
Cell c
8.5765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cr(PO3)3
Cr
4.00 · 7.7%
P
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0352
eV/atom
Formation energy
-2.5809
eV/atom
Corrected total energy
-416.1117
eV
Raw total energy
-382.7773
eV
Electronic Structure
Indirect band gap
3.0756
eV
Direct band gap
3.0756
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9981
μB
Additional Information
Prototype ID
AB3C9_1_spg19
Decomposition
Cr(PO3)3
Computed at
2024-10-09 09:44:06
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: agm005287436).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005287436
data_agm005287436
_cell_length_a 8.43772
_cell_length_b 8.57608
_cell_length_c 8.57655
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 620.62112
_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 0.13354 0.85633 0.14947 1.00000
Cr2 Cr 0.36646 0.14367 0.64947 1.00000
Cr3 Cr 0.63354 0.64367 0.85053 1.00000
Cr4 Cr 0.86646 0.35633 0.35053 1.00000
P1 P 0.03254 0.32209 0.68785 1.00000
P2 P 0.18067 0.48649 0.19091 1.00000
P3 P 0.20554 0.80776 0.55138 1.00000
P4 P 0.29446 0.19224 0.05138 1.00000
P5 P 0.31933 0.51351 0.69091 1.00000
P6 P 0.46746 0.67791 0.18785 1.00000
P7 P 0.53254 0.17791 0.31215 1.00000
P8 P 0.68067 0.01351 0.80909 1.00000
P9 P 0.70554 0.69224 0.44862 1.00000
P10 P 0.79446 0.30776 0.94862 1.00000
P11 P 0.81933 0.98649 0.30909 1.00000
P12 P 0.96746 0.82209 0.81215 1.00000
O1 O 0.04393 0.77823 0.64741 1.00000
O2 O 0.09775 0.62575 0.12303 1.00000
O3 O 0.09729 0.87501 0.91938 1.00000
O4 O 0.10146 0.40368 0.32479 1.00000
O5 O 0.13531 0.18922 0.63417 1.00000
O6 O 0.14194 0.46717 0.74274 1.00000
O7 O 0.15832 0.83981 0.38654 1.00000
O8 O 0.18692 0.08413 0.13921 1.00000
O9 O 0.21663 0.36420 0.05331 1.00000
O10 O 0.28337 0.63580 0.55331 1.00000
O11 O 0.31308 0.91587 0.63921 1.00000
O12 O 0.34168 0.16019 0.88654 1.00000
O13 O 0.35806 0.53283 0.24274 1.00000
O14 O 0.36469 0.81078 0.13417 1.00000
O15 O 0.39854 0.59632 0.82479 1.00000
O16 O 0.40271 0.12499 0.41938 1.00000
O17 O 0.40225 0.37425 0.62303 1.00000
O18 O 0.45607 0.22177 0.14741 1.00000
O19 O 0.54393 0.72177 0.35259 1.00000
O20 O 0.59775 0.87425 0.87697 1.00000
O21 O 0.59729 0.62499 0.08062 1.00000
O22 O 0.60146 0.09632 0.67521 1.00000
O23 O 0.63531 0.31078 0.36583 1.00000
O24 O 0.64194 0.03283 0.25726 1.00000
O25 O 0.65832 0.66019 0.61346 1.00000
O26 O 0.68692 0.41587 0.86079 1.00000
O27 O 0.71663 0.13580 0.94669 1.00000
O28 O 0.78337 0.86420 0.44669 1.00000
O29 O 0.81308 0.58413 0.36079 1.00000
O30 O 0.84168 0.33981 0.11346 1.00000
O31 O 0.85806 0.96717 0.75726 1.00000
O32 O 0.86469 0.68922 0.86583 1.00000
O33 O 0.89854 0.90368 0.17521 1.00000
O34 O 0.90271 0.37501 0.58062 1.00000
O35 O 0.90225 0.12575 0.37697 1.00000
O36 O 0.95607 0.27823 0.85259 1.00000
