ThP2H2CO8
Alexandria ALEXAlex-ID: agm005263327 · Space group: Pna2_1 (#33)
Basic Information
Formula
ThP2H2CO8
Alex-ID
agm005263327
Elements
5
Sites
56
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
849.77
ų
Cell a
8.5316
Å
Cell b
9.1244
Å
Cell c
10.9161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ThP2H2CO8
Th
4.00 · 7.1%
P
8.00 · 14.3%
H
8.00 · 14.3%
C
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.4097
eV/atom
Formation energy
-2.2291
eV/atom
Corrected total energy
-419.2756
eV
Raw total energy
-396.8023
eV
Electronic Structure
Indirect band gap
2.0043
eV
Direct band gap
2.0043
eV
DOS at Fermi level
0.0000
Total magnetisation
7.7744
μB
Additional Information
Prototype ID
ABC2D2E8_127_spg33
Decomposition
H2O ThP2O7 C
Computed at
2024-10-19 09:59:34
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: agm005263327).
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 agm005263327
data_agm005263327
_cell_length_a 8.53161
_cell_length_b 9.12436
_cell_length_c 10.91606
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 849.76599
_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
Th1 Th 0.71754 0.74453 0.90273 1.00000
Th2 Th 0.21754 0.25547 0.09727 1.00000
Th3 Th 0.21754 0.75547 0.40273 1.00000
Th4 Th 0.71754 0.24453 0.59727 1.00000
P1 P 0.86709 0.84866 0.60228 1.00000
P2 P 0.36709 0.15134 0.39772 1.00000
P3 P 0.36709 0.65134 0.10228 1.00000
P4 P 0.86709 0.34866 0.89772 1.00000
P5 P 0.56974 0.64017 0.59923 1.00000
P6 P 0.06974 0.35983 0.40077 1.00000
P7 P 0.06974 0.85983 0.09923 1.00000
P8 P 0.56974 0.14017 0.90077 1.00000
H1 H 0.67931 0.79950 0.44504 1.00000
H2 H 0.17931 0.20050 0.55496 1.00000
H3 H 0.17931 0.70050 0.94504 1.00000
H4 H 0.67931 0.29950 0.05496 1.00000
H5 H 0.79982 0.64599 0.47544 1.00000
H6 H 0.29982 0.35401 0.52456 1.00000
H7 H 0.29982 0.85401 0.97544 1.00000
H8 H 0.79982 0.14599 0.02456 1.00000
C1 C 0.72969 0.73262 0.51883 1.00000
C2 C 0.22969 0.26738 0.48117 1.00000
C3 C 0.22969 0.76738 0.01883 1.00000
C4 C 0.72969 0.23262 0.98117 1.00000
O1 O 0.77106 0.55173 0.23691 1.00000
O2 O 0.27106 0.44827 0.76309 1.00000
O3 O 0.27106 0.94827 0.73691 1.00000
O4 O 0.77106 0.05173 0.26309 1.00000
O5 O 0.67547 0.45313 0.25406 1.00000
O6 O 0.17547 0.54687 0.74594 1.00000
O7 O 0.17547 0.04687 0.75406 1.00000
O8 O 0.67547 0.95313 0.24594 1.00000
O9 O 0.87686 0.79992 0.73716 1.00000
O10 O 0.37686 0.20008 0.26284 1.00000
O11 O 0.37686 0.70008 0.23716 1.00000
O12 O 0.87686 0.29992 0.76284 1.00000
O13 O 0.80908 0.00831 0.59242 1.00000
O14 O 0.30908 0.99169 0.40758 1.00000
O15 O 0.30908 0.49169 0.09242 1.00000
O16 O 0.80908 0.50831 0.90758 1.00000
O17 O 0.02628 0.82983 0.53743 1.00000
O18 O 0.52628 0.17017 0.46257 1.00000
O19 O 0.52628 0.67017 0.03743 1.00000
O20 O 0.02628 0.32983 0.96257 1.00000
O21 O 0.56351 0.69027 0.73388 1.00000
O22 O 0.06351 0.30973 0.26612 1.00000
O23 O 0.06351 0.80973 0.23388 1.00000
O24 O 0.56351 0.19027 0.76612 1.00000
O25 O 0.60573 0.47449 0.59055 1.00000
O26 O 0.10573 0.52551 0.40945 1.00000
O27 O 0.10573 0.02551 0.09055 1.00000
O28 O 0.60573 0.97449 0.90945 1.00000
O29 O 0.41593 0.67786 0.53191 1.00000
O30 O 0.91593 0.32214 0.46809 1.00000
O31 O 0.91593 0.82214 0.03191 1.00000
O32 O 0.41593 0.17786 0.96809 1.00000
