CaU(PO4)2
Alexandria ALEXAlex-ID: agm005284375 · Space group: Pnma (#62)
Basic Information
Formula
CaU(PO4)2
Alex-ID
agm005284375
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
613.41
ų
Cell a
6.1981
Å
Cell b
7.0263
Å
Cell c
14.0853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaU(PO4)2
Ca
4.00 · 8.3%
U
4.00 · 8.3%
P
8.00 · 16.7%
O
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0050
eV/atom
Formation energy
-3.2263
eV/atom
Corrected total energy
-409.9640
eV
Raw total energy
-387.4907
eV
Electronic Structure
Indirect band gap
0.0799
eV
Direct band gap
0.0912
eV
DOS at Fermi level
28.1184
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
ABC2D8_222_spg62
Decomposition
U2(PO4)3 Ca2P2O7 UO2 P
Computed at
2022-12-15 12:22:08.613263
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: agm005284375).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005284375
data_agm005284375
_cell_length_a 6.19810
_cell_length_b 7.02628
_cell_length_c 14.08530
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 613.40846
_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
Ca1 Ca 0.89397 0.75000 0.61946 1.00000
Ca2 Ca 0.39397 0.25000 0.88054 1.00000
Ca3 Ca 0.10603 0.25000 0.38054 1.00000
Ca4 Ca 0.60603 0.75000 0.11946 1.00000
U1 U 0.12855 0.75000 0.87209 1.00000
U2 U 0.62855 0.25000 0.62791 1.00000
U3 U 0.87145 0.25000 0.12791 1.00000
U4 U 0.37145 0.75000 0.37209 1.00000
P1 P 0.39973 0.75000 0.62849 1.00000
P2 P 0.89973 0.25000 0.87151 1.00000
P3 P 0.60027 0.25000 0.37151 1.00000
P4 P 0.10027 0.75000 0.12849 1.00000
P5 P 0.62801 0.75000 0.87256 1.00000
P6 P 0.12801 0.25000 0.62744 1.00000
P7 P 0.37199 0.25000 0.12744 1.00000
P8 P 0.87199 0.75000 0.37256 1.00000
O1 O 0.77311 0.75000 0.96205 1.00000
O2 O 0.27311 0.25000 0.53795 1.00000
O3 O 0.22689 0.25000 0.03795 1.00000
O4 O 0.72689 0.75000 0.46205 1.00000
O5 O 0.79369 0.75000 0.78950 1.00000
O6 O 0.29369 0.25000 0.71050 1.00000
O7 O 0.20631 0.25000 0.21050 1.00000
O8 O 0.70631 0.75000 0.28950 1.00000
O9 O 0.53079 0.42171 0.12900 1.00000
O10 O 0.03079 0.57829 0.37100 1.00000
O11 O 0.46921 0.92171 0.87100 1.00000
O12 O 0.96921 0.07829 0.62900 1.00000
O13 O 0.46921 0.57829 0.87100 1.00000
O14 O 0.96921 0.42171 0.62900 1.00000
O15 O 0.53079 0.07829 0.12900 1.00000
O16 O 0.03079 0.92171 0.37100 1.00000
O17 O 0.27011 0.75000 0.20946 1.00000
O18 O 0.77011 0.25000 0.29054 1.00000
O19 O 0.72989 0.25000 0.79054 1.00000
O20 O 0.22989 0.75000 0.70946 1.00000
O21 O 0.22679 0.75000 0.03321 1.00000
O22 O 0.72679 0.25000 0.46679 1.00000
O23 O 0.77321 0.25000 0.96679 1.00000
O24 O 0.27321 0.75000 0.53321 1.00000
O25 O 0.95022 0.92715 0.13350 1.00000
O26 O 0.45022 0.07285 0.36650 1.00000
O27 O 0.04978 0.42715 0.86650 1.00000
O28 O 0.54978 0.57285 0.63350 1.00000
O29 O 0.04978 0.07285 0.86650 1.00000
O30 O 0.54978 0.92715 0.63350 1.00000
O31 O 0.95022 0.57285 0.13350 1.00000
O32 O 0.45022 0.42715 0.36650 1.00000
