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HEAS Data Platform · Materials Science Database

Th12Mg3H5

Alexandria ALEX

Alex-ID: agm006709702 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Th12Mg3H5
Alex-ID
agm006709702
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,048.40
ų
Cell a
13.8573
Å
Cell b
13.8573
Å
Cell c
13.8573
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th12Mg3H5
Th
48.00 · 60.0%
Mg
12.00 · 15.0%
H
20.00 · 25.0%

Energy & Stability

Energy above hull
0.3530
eV/atom
Formation energy
0.1367
eV/atom
Corrected total energy
-429.2671
eV
Raw total energy
-429.2671
eV

Electronic Structure

Indirect band gap
0.0115
eV
Direct band gap
0.0117
eV
DOS at Fermi level
118.2585
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Th Mg ThH2

Computed at

2024-07-09 19:53:10.676791

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: agm006709702).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006709702
data_agm006709702
_cell_length_a     13.85731
_cell_length_b     13.85731
_cell_length_c     13.85731
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2048.40045
_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 0.90499 0.01060 0.31144 1.00000
  Th2 Th 0.89439 0.40499 0.09355 1.00000
  Th3 Th 0.90645 0.30084 0.31144 1.00000
  Th4 Th 0.90645 0.10561 0.59501 1.00000
  Th5 Th 0.98940 0.68856 0.09501 1.00000
  Th6 Th 0.59355 0.18856 0.19916 1.00000
  Th7 Th 0.60561 0.40645 0.09501 1.00000
  Th8 Th 0.19916 0.10561 0.01060 1.00000
  Th9 Th 0.69916 0.68856 0.09355 1.00000
  Th10 Th 0.59501 0.18856 0.48940 1.00000
  Th11 Th 0.90499 0.39439 0.59355 1.00000
  Th12 Th 0.10561 0.01060 0.19916 1.00000
  Th13 Th 0.81144 0.51060 0.40499 1.00000
  Th14 Th 0.68856 0.09355 0.69916 1.00000
  Th15 Th 0.48940 0.39439 0.30084 1.00000
  Th16 Th 0.48940 0.59501 0.18856 1.00000
  Th17 Th 0.01060 0.19916 0.10561 1.00000
  Th18 Th 0.40645 0.09501 0.60561 1.00000
  Th19 Th 0.39439 0.30084 0.48940 1.00000
  Th20 Th 0.68856 0.09501 0.98940 1.00000
  Th21 Th 0.81144 0.80084 0.40645 1.00000
  Th22 Th 0.80084 0.40645 0.81144 1.00000
  Th23 Th 0.69916 0.51060 0.60561 1.00000
  Th24 Th 0.59501 0.90645 0.10561 1.00000
  Th25 Th 0.19916 0.59355 0.18856 1.00000
  Th26 Th 0.30084 0.48940 0.39439 1.00000
  Th27 Th 0.40499 0.09355 0.89439 1.00000
  Th28 Th 0.60561 0.69916 0.51060 1.00000
  Th29 Th 0.18856 0.19916 0.59355 1.00000
  Th30 Th 0.31144 0.90499 0.01060 1.00000
  Th31 Th 0.59355 0.90499 0.39439 1.00000
  Th32 Th 0.51060 0.40499 0.81144 1.00000
  Th33 Th 0.98940 0.80084 0.89439 1.00000
  Th34 Th 0.51060 0.60561 0.69916 1.00000
  Th35 Th 0.18856 0.48940 0.59501 1.00000
  Th36 Th 0.89439 0.98940 0.80084 1.00000
  Th37 Th 0.31144 0.90645 0.30084 1.00000
  Th38 Th 0.30084 0.31144 0.90645 1.00000
  Th39 Th 0.40499 0.81144 0.51060 1.00000
  Th40 Th 0.09501 0.60561 0.40645 1.00000
  Th41 Th 0.80084 0.89439 0.98940 1.00000
  Th42 Th 0.39439 0.59355 0.90499 1.00000
  Th43 Th 0.09355 0.89439 0.40499 1.00000
  Th44 Th 0.40645 0.81144 0.80084 1.00000
  Th45 Th 0.01060 0.31144 0.90499 1.00000
  Th46 Th 0.09355 0.69916 0.68856 1.00000
  Th47 Th 0.10561 0.59501 0.90645 1.00000
  Th48 Th 0.09501 0.98940 0.68856 1.00000
  Mg1 Mg 0.75000 0.12500 0.37500 1.00000
  Mg2 Mg 0.37500 0.12500 0.25000 1.00000
  Mg3 Mg 0.87500 0.62500 0.25000 1.00000
  Mg4 Mg 0.25000 0.37500 0.12500 1.00000
  Mg5 Mg 0.12500 0.25000 0.37500 1.00000
  Mg6 Mg 0.62500 0.25000 0.87500 1.00000
  Mg7 Mg 0.37500 0.75000 0.12500 1.00000
  Mg8 Mg 0.87500 0.75000 0.62500 1.00000
  Mg9 Mg 0.75000 0.62500 0.87500 1.00000
  Mg10 Mg 0.12500 0.37500 0.75000 1.00000
  Mg11 Mg 0.62500 0.87500 0.75000 1.00000
  Mg12 Mg 0.25000 0.87500 0.62500 1.00000
  H1 H 0.87500 0.25000 0.12500 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.87500 0.12500 0.75000 1.00000
  H5 H 0.50000 0.50000 0.00000 1.00000
  H6 H 0.50000 0.00000 0.50000 1.00000
  H7 H 0.62500 0.37500 0.25000 1.00000
  H8 H 0.75000 0.87500 0.12500 1.00000
  H9 H 0.75000 0.37500 0.62500 1.00000
  H10 H 0.62500 0.75000 0.37500 1.00000
  H11 H 0.37500 0.25000 0.62500 1.00000
  H12 H 0.00000 0.50000 0.00000 1.00000
  H13 H 0.00000 0.00000 0.50000 1.00000
  H14 H 0.50000 0.50000 0.50000 1.00000
  H15 H 0.25000 0.62500 0.37500 1.00000
  H16 H 0.25000 0.12500 0.87500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.37500 0.62500 0.75000 1.00000
  H19 H 0.12500 0.87500 0.25000 1.00000
  H20 H 0.12500 0.75000 0.87500 1.00000
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