ThMg5H8
Alexandria ALEXAlex-ID: agm099480271 · Space group: P4_1 (#76)
Basic Information
Formula
ThMg5H8
Alex-ID
agm099480271
Elements
3
Sites
56
Space group
P4_1 (#76)
Crystal system
tetragonal
Volume
739.29
ų
Cell a
8.2706
Å
Cell b
8.2682
Å
Cell c
10.8110
Å
α angle
90.02
°
β angle
90.00
°
γ angle
89.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ThMg5H8
Th
4.00 · 7.1%
Mg
20.00 · 35.7%
H
32.00 · 57.1%
Energy & Stability
Energy above hull
0.1465
eV/atom
Formation energy
-0.1764
eV/atom
Corrected total energy
-175.1296
eV
Raw total energy
-175.1296
eV
Electronic Structure
Indirect band gap
0.0118
eV
Direct band gap
0.1155
eV
DOS at Fermi level
5.5784
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB5C8_796_spg76
Decomposition
Th4H15 MgH2 Mg
Computed at
2025-05-27 09:23:10
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: agm099480271).
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 agm099480271
data_agm099480271
_cell_length_a 8.27056
_cell_length_b 8.26825
_cell_length_c 10.81102
_cell_angle_alpha 90.01536
_cell_angle_beta 90.00215
_cell_angle_gamma 89.99204
_cell_volume 739.28997
_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 0.11748 0.87513 0.50033 1.00000
Th2 Th 0.37516 0.38280 0.25036 1.00000
Th3 Th 0.88264 0.12456 0.00033 1.00000
Th4 Th 0.62478 0.61750 0.75034 1.00000
Mg1 Mg 0.00827 0.77005 0.83099 1.00000
Mg2 Mg 0.27048 0.49248 0.58162 1.00000
Mg3 Mg 0.99248 0.22959 0.33138 1.00000
Mg4 Mg 0.72955 0.50755 0.08163 1.00000
Mg5 Mg 0.50822 0.73098 0.42479 1.00000
Mg6 Mg 0.76904 0.00821 0.67491 1.00000
Mg7 Mg 0.49216 0.26922 0.92471 1.00000
Mg8 Mg 0.23117 0.99160 0.17489 1.00000
Mg9 Mg 0.09197 0.43828 0.04734 1.00000
Mg10 Mg 0.93809 0.40787 0.79761 1.00000
Mg11 Mg 0.90833 0.56125 0.54756 1.00000
Mg12 Mg 0.06129 0.59184 0.29741 1.00000
Mg13 Mg 0.59027 0.07533 0.19456 1.00000
Mg14 Mg 0.42497 0.09002 0.44441 1.00000
Mg15 Mg 0.41023 0.92543 0.69439 1.00000
Mg16 Mg 0.57459 0.91014 0.94464 1.00000
Mg17 Mg 0.13306 0.12507 0.75023 1.00000
Mg18 Mg 0.62500 0.36700 0.50021 1.00000
Mg19 Mg 0.86692 0.87506 0.25032 1.00000
Mg20 Mg 0.37498 0.63295 0.00017 1.00000
H1 H 0.92181 0.71531 0.41141 1.00000
H2 H 0.21518 0.57824 0.16113 1.00000
H3 H 0.07824 0.28423 0.91115 1.00000
H4 H 0.78457 0.42184 0.66128 1.00000
H5 H 0.43127 0.78092 0.83704 1.00000
H6 H 0.71934 0.93122 0.08725 1.00000
H7 H 0.56855 0.21952 0.33725 1.00000
H8 H 0.28051 0.06889 0.58705 1.00000
H9 H 0.07479 0.98876 0.89944 1.00000
H10 H 0.48928 0.42512 0.64962 1.00000
H11 H 0.92515 0.01096 0.39974 1.00000
H12 H 0.51074 0.57525 0.14981 1.00000
H13 H 0.56857 0.51325 0.35339 1.00000
H14 H 0.98672 0.06805 0.60371 1.00000
H15 H 0.43143 0.48681 0.85321 1.00000
H16 H 0.01340 0.93155 0.10358 1.00000
H17 H 0.15249 0.62446 0.93527 1.00000
H18 H 0.12433 0.34779 0.68544 1.00000
H19 H 0.84770 0.37498 0.43565 1.00000
H20 H 0.87483 0.65230 0.18582 1.00000
H21 H 0.64248 0.88598 0.31313 1.00000
H22 H 0.61427 0.14243 0.56290 1.00000
H23 H 0.35760 0.11473 0.81273 1.00000
H24 H 0.38525 0.85747 0.06273 1.00000
H25 H 0.16356 0.88232 0.71052 1.00000
H26 H 0.38220 0.33706 0.46063 1.00000
H27 H 0.83699 0.11770 0.21067 1.00000
H28 H 0.61753 0.66310 0.96070 1.00000
H29 H 0.66355 0.60888 0.54067 1.00000
H30 H 0.89109 0.16330 0.79071 1.00000
H31 H 0.33678 0.39121 0.04060 1.00000
H32 H 0.10868 0.83647 0.29065 1.00000
