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Tm4Cd3Co

Alexandria ALEX

Alex-ID: agm005986331 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm4Cd3Co
Alex-ID
agm005986331
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.22
ų
Cell a
3.3840
Å
Cell b
3.3840
Å
Cell c
16.2611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Cd3Co
Tm
4.00 · 50.0%
Co
1.00 · 12.5%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.2848
eV/atom
Corrected total energy
-30.0593
eV
Raw total energy
-30.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7141
Total magnetisation
0.6915
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Tm9Cd5Co4 TmCd

Computed at

2023-09-22 23:49:19.502465

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: agm005986331).

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 agm005986331
data_agm005986331
_cell_length_a     3.38403
_cell_length_b     3.38403
_cell_length_c     16.26109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.21627
_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 0.00000 0.00000 0.90165 1.00000
  Tm2 Tm 0.00000 0.00000 0.09835 1.00000
  Tm3 Tm 0.00000 0.00000 0.36578 1.00000
  Tm4 Tm 0.00000 0.00000 0.63422 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.23445 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.50000 0.50000 0.76555 1.00000
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