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TmZn(CdH4)2

Alexandria ALEX

Alex-ID: agm007434569 · Space group: P-1 (#2)

Basic Information

Formula
TmZn(CdH4)2
Alex-ID
agm007434569
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.12
ų
Cell a
3.5313
Å
Cell b
6.1415
Å
Cell c
6.2171
Å
α angle
93.81
°
β angle
107.95
°
γ angle
105.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZn(CdH4)2
Tm
1.00 · 8.3%
Zn
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2747
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-33.4307
eV
Raw total energy
-33.4307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_390_spg2

Decomposition

TmH3 Cd Zn CdH4

Computed at

2024-10-14 17:53:12.208991

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: agm007434569).

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 agm007434569
data_agm007434569
_cell_length_a     3.53130
_cell_length_b     6.14150
_cell_length_c     6.21708
_cell_angle_alpha  93.80546
_cell_angle_beta   107.94973
_cell_angle_gamma  105.28972
_cell_volume       122.11826
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.62899 0.24998 0.53114 1.00000
  Cd2 Cd 0.37101 0.75002 0.46886 1.00000
  H1 H 0.47800 0.19707 0.20321 1.00000
  H2 H 0.80471 0.80002 0.31576 1.00000
  H3 H 0.87180 0.24708 0.97728 1.00000
  H4 H 0.52200 0.80293 0.79679 1.00000
  H5 H 0.19529 0.19998 0.68424 1.00000
  H6 H 0.12820 0.75292 0.02272 1.00000
  H7 H 0.11720 0.47521 0.24184 1.00000
  H8 H 0.88280 0.52479 0.75816 1.00000
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