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TmZr(CoSb)2

Alexandria ALEX

Alex-ID: agm012891237 · Space group: R3m (#160)

Basic Information

Formula
TmZr(CoSb)2
Alex-ID
agm012891237
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
119.20
ų
Cell a
7.6438
Å
Cell b
7.6438
Å
Cell c
7.6438
Å
α angle
33.20
°
β angle
33.20
°
γ angle
33.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZr(CoSb)2
Tm
1.00 · 16.7%
Zr
1.00 · 16.7%
Co
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.6665
eV/atom
Corrected total energy
-39.5107
eV
Raw total energy
-39.5107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6131
Total magnetisation
0.1191
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

TmSb ZrCoSb Co

Computed at

2024-09-26 01:49:13.256350

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: agm012891237).

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 agm012891237
data_agm012891237
_cell_length_a     7.64379
_cell_length_b     7.64379
_cell_length_c     7.64379
_cell_angle_alpha  33.19906
_cell_angle_beta   33.19906
_cell_angle_gamma  33.19906
_cell_volume       119.19598
_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 0.83232 0.83232 0.83232 1.00000
  Zr1 Zr 0.33362 0.33362 0.33362 1.00000
  Co1 Co 0.21256 0.21256 0.21256 1.00000
  Co2 Co 0.70506 0.70506 0.70506 1.00000
  Sb1 Sb 0.08142 0.08142 0.08142 1.00000
  Sb2 Sb 0.58502 0.58502 0.58502 1.00000
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