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TmCd(H3Au)2

Alexandria ALEX

Alex-ID: agm007955331 · Space group: C2/c (#15)

Basic Information

Formula
TmCd(H3Au)2
Alex-ID
agm007955331
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
245.55
ų
Cell a
6.3770
Å
Cell b
6.3770
Å
Cell c
6.1056
Å
α angle
93.39
°
β angle
93.39
°
γ angle
82.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCd(H3Au)2
Tm
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
-0.1210
eV/atom
Corrected total energy
-65.1969
eV
Raw total energy
-65.1969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_727_spg15

Decomposition

Cd2Au3 TmH3 H6Au

Computed at

2024-10-22 08:38:27.167838

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: agm007955331).

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 agm007955331
data_agm007955331
_cell_length_a     6.37701
_cell_length_b     6.37701
_cell_length_c     6.10555
_cell_angle_alpha  93.38688
_cell_angle_beta   93.38688
_cell_angle_gamma  82.77321
_cell_volume       245.55260
_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 0.32653 0.67347 0.25000 1.00000
  Tm2 Tm 0.67347 0.32653 0.75000 1.00000
  Cd1 Cd 0.83360 0.16640 0.25000 1.00000
  Cd2 Cd 0.16640 0.83360 0.75000 1.00000
  H1 H 0.01030 0.83466 0.16792 1.00000
  H2 H 0.16534 0.98970 0.33208 1.00000
  H3 H 0.98970 0.16534 0.83208 1.00000
  H4 H 0.83466 0.01030 0.66792 1.00000
  H5 H 0.87218 0.33687 0.49129 1.00000
  H6 H 0.66313 0.12782 0.00871 1.00000
  H7 H 0.12782 0.66313 0.50871 1.00000
  H8 H 0.33687 0.87218 0.99129 1.00000
  H9 H 0.61555 0.54225 0.05808 1.00000
  H10 H 0.45775 0.38445 0.44192 1.00000
  H11 H 0.38445 0.45775 0.94192 1.00000
  H12 H 0.54225 0.61555 0.55808 1.00000
  Au1 Au 0.66159 0.83794 0.59226 1.00000
  Au2 Au 0.16206 0.33841 0.90774 1.00000
  Au3 Au 0.33841 0.16206 0.40774 1.00000
  Au4 Au 0.83794 0.66159 0.09226 1.00000
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