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TbMg2H8Au

Alexandria ALEX

Alex-ID: agm007241578 · Space group: C2/m (#12)

Basic Information

Formula
TbMg2H8Au
Alex-ID
agm007241578
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.57
ų
Cell a
6.9630
Å
Cell b
6.9630
Å
Cell c
6.2630
Å
α angle
58.85
°
β angle
58.85
°
γ angle
34.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMg2H8Au
Tb
1.00 · 8.3%
Mg
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2506
eV/atom
Formation energy
-0.1767
eV/atom
Corrected total energy
-39.1377
eV
Raw total energy
-39.1377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1186
eV
DOS at Fermi level
0.9096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1060_spg2

Decomposition

TbH3 MgH6 MgH2 MgAu

Computed at

2024-10-22 09:50:57.032581

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: agm007241578).

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 agm007241578
data_agm007241578
_cell_length_a     6.96305
_cell_length_b     6.96305
_cell_length_c     6.26296
_cell_angle_alpha  58.85066
_cell_angle_beta   58.85066
_cell_angle_gamma  34.21383
_cell_volume       143.57188
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.64967 0.64967 0.01329 1.00000
  Mg2 Mg 0.35033 0.35033 0.98671 1.00000
  H1 H 0.33468 0.76923 0.76571 1.00000
  H2 H 0.76923 0.33468 0.76571 1.00000
  H3 H 0.81303 0.81303 0.84426 1.00000
  H4 H 0.66532 0.23077 0.23429 1.00000
  H5 H 0.23077 0.66532 0.23429 1.00000
  H6 H 0.18697 0.18697 0.15574 1.00000
  H7 H 0.59300 0.59300 0.36207 1.00000
  H8 H 0.40700 0.40700 0.63793 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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