ThMo2O9
Alexandria ALEXAlex-ID: agm005264416 · Space group: P2_1/c (#14)
Basic Information
Formula
ThMo2O9
Alex-ID
agm005264416
Elements
3
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
791.66
ų
Cell a
10.7678
Å
Cell b
7.4672
Å
Cell c
9.8607
Å
α angle
86.85
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ThMo2O9
Th
4.00 · 8.3%
Mo
8.00 · 16.7%
O
36.00 · 75.0%
Energy & Stability
Energy above hull
0.1540
eV/atom
Formation energy
-2.3320
eV/atom
Corrected total energy
-406.7700
eV
Raw total energy
-353.2396
eV
Electronic Structure
Indirect band gap
1.3558
eV
Direct band gap
1.3577
eV
DOS at Fermi level
-0.0047
Total magnetisation
8.2616
μB
Additional Information
Prototype ID
AB2C9_392_spg14
Decomposition
Th(MoO4)2 O2
Computed at
2024-10-09 14:41:50
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: agm005264416).
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 agm005264416
data_agm005264416
_cell_length_a 10.76779
_cell_length_b 7.46725
_cell_length_c 9.86067
_cell_angle_alpha 86.85256
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 791.65902
_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 0.53290 0.27774 0.23644 1.00000
Th2 Th 0.03290 0.72226 0.26356 1.00000
Th3 Th 0.46710 0.72226 0.76356 1.00000
Th4 Th 0.96710 0.27774 0.73644 1.00000
Mo1 Mo 0.23169 0.38322 0.00349 1.00000
Mo2 Mo 0.73169 0.61678 0.49651 1.00000
Mo3 Mo 0.76831 0.61678 0.99651 1.00000
Mo4 Mo 0.26831 0.38322 0.50349 1.00000
Mo5 Mo 0.60414 0.19486 0.83016 1.00000
Mo6 Mo 0.10414 0.80514 0.66984 1.00000
Mo7 Mo 0.39586 0.80514 0.16984 1.00000
Mo8 Mo 0.89586 0.19486 0.33016 1.00000
O1 O 0.56611 0.42206 0.77807 1.00000
O2 O 0.06611 0.57794 0.72193 1.00000
O3 O 0.43389 0.57794 0.22193 1.00000
O4 O 0.93389 0.42206 0.27807 1.00000
O5 O 0.50305 0.04074 0.75080 1.00000
O6 O 0.00305 0.95926 0.74920 1.00000
O7 O 0.49695 0.95926 0.24920 1.00000
O8 O 0.99695 0.04074 0.25080 1.00000
O9 O 0.76365 0.15126 0.78017 1.00000
O10 O 0.26365 0.84874 0.71983 1.00000
O11 O 0.23635 0.84874 0.21983 1.00000
O12 O 0.73635 0.15126 0.28017 1.00000
O13 O 0.12873 0.25169 0.90616 1.00000
O14 O 0.62873 0.74831 0.59384 1.00000
O15 O 0.87127 0.74831 0.09384 1.00000
O16 O 0.37127 0.25169 0.40616 1.00000
O17 O 0.32934 0.51447 0.89138 1.00000
O18 O 0.82934 0.48553 0.60862 1.00000
O19 O 0.67066 0.48553 0.10862 1.00000
O20 O 0.17066 0.51447 0.39138 1.00000
O21 O 0.13823 0.53112 0.10269 1.00000
O22 O 0.63823 0.46888 0.39731 1.00000
O23 O 0.86177 0.46888 0.89731 1.00000
O24 O 0.36177 0.53112 0.60269 1.00000
O25 O 0.61300 0.17981 0.46304 1.00000
O26 O 0.11300 0.82019 0.03696 1.00000
O27 O 0.38700 0.82019 0.53696 1.00000
O28 O 0.88700 0.17981 0.96304 1.00000
O29 O 0.58352 0.17213 0.00951 1.00000
O30 O 0.08352 0.82787 0.49049 1.00000
O31 O 0.41648 0.82787 0.99049 1.00000
O32 O 0.91648 0.17213 0.50951 1.00000
O33 O 0.33239 0.24699 0.11062 1.00000
O34 O 0.83239 0.75301 0.38938 1.00000
O35 O 0.66761 0.75301 0.88938 1.00000
O36 O 0.16761 0.24699 0.61062 1.00000
