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TmMg7H12

Alexandria ALEX

Alex-ID: agm095017100 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
TmMg7H12
Alex-ID
agm095017100
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
213.13
ų
Cell a
6.5176
Å
Cell b
6.5176
Å
Cell c
6.5176
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg7H12
Tm
1.00 · 5.0%
Mg
7.00 · 35.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2581
eV/atom
Formation energy
-0.0726
eV/atom
Corrected total energy
-55.9626
eV
Raw total energy
-55.9626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_183_spg12

Decomposition

TmH3 MgH2 Mg

Computed at

2025-05-26 13:50:42

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: agm095017100).

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 agm095017100
data_agm095017100
_cell_length_a     6.51760
_cell_length_b     6.51760
_cell_length_c     6.51760
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       213.12786
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.00000 0.50000 0.00000 1.00000
  Mg5 Mg 0.50000 0.50000 0.00000 1.00000
  Mg6 Mg 0.00000 0.50000 0.50000 1.00000
  Mg7 Mg 0.50000 0.00000 0.50000 1.00000
  H1 H 0.43321 0.17566 0.25755 1.00000
  H2 H 0.56679 0.82434 0.74245 1.00000
  H3 H 0.91812 0.17566 0.74245 1.00000
  H4 H 0.08188 0.82434 0.25755 1.00000
  H5 H 0.25755 0.43321 0.17566 1.00000
  H6 H 0.74245 0.56679 0.82434 1.00000
  H7 H 0.74245 0.91812 0.17566 1.00000
  H8 H 0.25755 0.08188 0.82434 1.00000
  H9 H 0.17566 0.25755 0.43321 1.00000
  H10 H 0.82434 0.74245 0.56679 1.00000
  H11 H 0.17566 0.74245 0.91812 1.00000
  H12 H 0.82434 0.25755 0.08188 1.00000
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