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TmMg(H3Au)2

Alexandria ALEX

Alex-ID: agm007679654 · Space group: R-3m (#166)

Basic Information

Formula
TmMg(H3Au)2
Alex-ID
agm007679654
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.14
ų
Cell a
4.5294
Å
Cell b
4.5410
Å
Cell c
6.1322
Å
α angle
68.37
°
β angle
68.51
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg(H3Au)2
Tm
1.00 · 10.0%
Mg
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2806
eV/atom
Formation energy
-0.1557
eV/atom
Corrected total energy
-33.6159
eV
Raw total energy
-33.6159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_453_spg148

Decomposition

TmH3 MgH6 MgAu3 H6Au

Computed at

2025-06-11 20:31:35

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: agm007679654).

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 agm007679654
data_agm007679654
_cell_length_a     4.52944
_cell_length_b     4.54095
_cell_length_c     6.13215
_cell_angle_alpha  68.36547
_cell_angle_beta   68.50997
_cell_angle_gamma  60.27098
_cell_volume       99.14406
_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
  H1 H 0.45909 0.45914 0.15830 1.00000
  H2 H 0.46147 0.91611 0.15872 1.00000
  H3 H 0.08410 0.53938 0.84035 1.00000
  H4 H 0.54091 0.54086 0.84170 1.00000
  H5 H 0.53853 0.08389 0.84128 1.00000
  H6 H 0.91590 0.46062 0.15965 1.00000
  Au1 Au 0.21115 0.20996 0.36249 1.00000
  Au2 Au 0.78885 0.79004 0.63751 1.00000
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