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TbMg(H3Au)2

Alexandria ALEX

Alex-ID: agm007704983 · Space group: C2/c (#15)

Basic Information

Formula
TbMg(H3Au)2
Alex-ID
agm007704983
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
239.91
ų
Cell a
6.3958
Å
Cell b
6.3958
Å
Cell c
5.8831
Å
α angle
90.44
°
β angle
89.56
°
γ angle
94.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMg(H3Au)2
Tb
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-69.3386
eV
Raw total energy
-69.3386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

TbH3 MgH6 MgAu3 H6Au

Computed at

2025-05-27 03:31:33

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: agm007704983).

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 agm007704983
data_agm007704983
_cell_length_a     6.39584
_cell_length_b     6.39584
_cell_length_c     5.88309
_cell_angle_alpha  90.44287
_cell_angle_beta   89.55713
_cell_angle_gamma  94.48242
_cell_volume       239.90889
_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 0.17443 0.17443 0.25000 1.00000
  Tb2 Tb 0.82557 0.82557 0.75000 1.00000
  Mg1 Mg 0.63135 0.63135 0.25000 1.00000
  Mg2 Mg 0.36865 0.36865 0.75000 1.00000
  H1 H 0.63510 0.84020 0.46281 1.00000
  H2 H 0.84020 0.63510 0.03719 1.00000
  H3 H 0.36490 0.15980 0.53719 1.00000
  H4 H 0.15980 0.36490 0.96281 1.00000
  H5 H 0.97828 0.13028 0.58698 1.00000
  H6 H 0.13028 0.97828 0.91302 1.00000
  H7 H 0.02172 0.86972 0.41302 1.00000
  H8 H 0.86972 0.02172 0.08698 1.00000
  H9 H 0.47978 0.34114 0.11957 1.00000
  H10 H 0.34114 0.47978 0.38043 1.00000
  H11 H 0.52022 0.65886 0.88043 1.00000
  H12 H 0.65886 0.52022 0.61957 1.00000
  Au1 Au 0.83204 0.33751 0.58341 1.00000
  Au2 Au 0.33751 0.83204 0.91659 1.00000
  Au3 Au 0.16796 0.66249 0.41659 1.00000
  Au4 Au 0.66249 0.16796 0.08341 1.00000
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