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Tm(H2Au)4

Alexandria ALEX

Alex-ID: agm006541571 · Space group: P1 (#1)

Basic Information

Formula
Tm(H2Au)4
Alex-ID
agm006541571
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.61
ų
Cell a
6.0755
Å
Cell b
6.0651
Å
Cell c
7.0198
Å
α angle
126.11
°
β angle
125.18
°
γ angle
76.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(H2Au)4
Tm
1.00 · 7.7%
H
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-44.5129
eV
Raw total energy
-44.5129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_921_spg1

Decomposition

TmH3 H6Au TmAu4

Computed at

2025-05-27 08:58:24

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: agm006541571).

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 agm006541571
data_agm006541571
_cell_length_a     6.07550
_cell_length_b     6.06511
_cell_length_c     7.01976
_cell_angle_alpha  126.11470
_cell_angle_beta   125.18276
_cell_angle_gamma  76.44458
_cell_volume       168.60621
_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 0.08113 0.57265 0.49277 1.00000
  H1 H 0.29779 0.31705 0.67913 1.00000
  H2 H 0.61987 0.60479 0.25998 1.00000
  H3 H 0.84139 0.29545 0.01332 1.00000
  H4 H 0.79373 0.31584 0.43484 1.00000
  H5 H 0.55674 0.57887 0.71548 1.00000
  H6 H 0.03559 0.02331 0.68501 1.00000
  H7 H 0.28390 0.75856 0.41426 1.00000
  H8 H 0.26764 0.81145 0.96844 1.00000
  Au1 Au 0.04784 0.04704 0.98428 1.00000
  Au2 Au 0.02715 0.03142 0.41565 1.00000
  Au3 Au 0.55280 0.55400 0.44748 1.00000
  Au4 Au 0.59442 0.58959 0.98936 1.00000
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