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TmThCd5

Alexandria ALEX

Alex-ID: agm005802445 · Space group: P4/mmm (#123)

Basic Information

Formula
TmThCd5
Alex-ID
agm005802445
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.12
ų
Cell a
5.1448
Å
Cell b
5.1448
Å
Cell c
7.0316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmThCd5
Tm
1.00 · 14.3%
Th
1.00 · 14.3%
Cd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
0.0114
eV/atom
Corrected total energy
-16.4320
eV
Raw total energy
-16.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

TmCd3 ThCd2

Computed at

2023-07-13 21:16:47.946818

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: agm005802445).

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 agm005802445
data_agm005802445
_cell_length_a     5.14484
_cell_length_b     5.14483
_cell_length_c     7.03162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.12214
_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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.50000 0.77613 1.00000
  Cd2 Cd 0.00000 0.50000 0.22387 1.00000
  Cd3 Cd 0.50000 0.00000 0.77613 1.00000
  Cd4 Cd 0.50000 0.00000 0.22387 1.00000
  Cd5 Cd 0.50000 0.50000 0.50000 1.00000
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