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TmCr2Co3

Alexandria ALEX

Alex-ID: agm034009786 · Space group: P6/mmm (#191)

Basic Information

Formula
TmCr2Co3
Alex-ID
agm034009786
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
81.20
ų
Cell a
4.9497
Å
Cell b
4.9497
Å
Cell c
3.8270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCr2Co3
Tm
1.00 · 16.7%
Cr
2.00 · 33.3%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
0.0605
eV/atom
Corrected total energy
-44.7263
eV
Raw total energy
-44.7263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
7.2406
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

TmCo3 Cr

Computed at

2025-04-13 18:50:25

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: agm034009786).

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 agm034009786
data_agm034009786
_cell_length_a     4.94967
_cell_length_b     4.94967
_cell_length_c     3.82703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       81.19789
_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 0.00000 1.00000
  Cr1 Cr 0.66667 0.33333 0.00000 1.00000
  Cr2 Cr 0.33333 0.66667 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
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