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TmMgH5

Alexandria ALEX

Alex-ID: agm007354802 · Space group: C2/c (#15)

Basic Information

Formula
TmMgH5
Alex-ID
agm007354802
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
122.29
ų
Cell a
7.1179
Å
Cell b
7.1179
Å
Cell c
4.6624
Å
α angle
88.89
°
β angle
88.89
°
γ angle
148.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMgH5
Tm
2.00 · 14.3%
Mg
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.4419
eV/atom
Corrected total energy
-50.7167
eV
Raw total energy
-50.7167
eV

Electronic Structure

Indirect band gap
1.9005
eV
Direct band gap
2.6106
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_31_spg15

Decomposition

TmH3 MgH2

Computed at

2024-02-08 20:14:32

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: agm007354802).

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 agm007354802
data_agm007354802
_cell_length_a     7.11794
_cell_length_b     7.11794
_cell_length_c     4.66244
_cell_angle_alpha  88.88550
_cell_angle_beta   88.88550
_cell_angle_gamma  148.73203
_cell_volume       122.28952
_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 0.32703 0.67297 0.75000 1.00000
  Tm2 Tm 0.67297 0.32703 0.25000 1.00000
  Mg1 Mg 0.06914 0.93086 0.75000 1.00000
  Mg2 Mg 0.93086 0.06914 0.25000 1.00000
  H1 H 0.70697 0.79714 0.61651 1.00000
  H2 H 0.18403 0.79278 0.48833 1.00000
  H3 H 0.36523 0.63477 0.25000 1.00000
  H4 H 0.20722 0.81597 0.01167 1.00000
  H5 H 0.79714 0.70697 0.11651 1.00000
  H6 H 0.20286 0.29303 0.88349 1.00000
  H7 H 0.79278 0.18403 0.98833 1.00000
  H8 H 0.63477 0.36523 0.75000 1.00000
  H9 H 0.81597 0.20722 0.51167 1.00000
  H10 H 0.29303 0.20286 0.38349 1.00000
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