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Tm(Ga2Co)4

Alexandria ALEX

Alex-ID: agm003672220 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm(Ga2Co)4
Alex-ID
agm003672220
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.26
ų
Cell a
5.1790
Å
Cell b
6.5323
Å
Cell c
6.5323
Å
α angle
80.96
°
β angle
66.65
°
γ angle
66.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Ga2Co)4
Tm
1.00 · 7.7%
Ga
8.00 · 61.5%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.3423
eV/atom
Corrected total energy
-61.6509
eV
Raw total energy
-61.6509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4799
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Ga6Co5 Tm2(Ga3Co)3 Ga2Co

Computed at

2022-04-20 21:06:36.174422

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: agm003672220).

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 agm003672220
data_agm003672220
_cell_length_a     5.17904
_cell_length_b     6.53226
_cell_length_c     6.53226
_cell_angle_alpha  80.95854
_cell_angle_beta   66.64542
_cell_angle_gamma  66.64542
_cell_volume       186.26341
_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
  Ga1 Ga 0.00000 0.33863 0.66137 1.00000
  Ga2 Ga 1.00000 0.66137 0.33863 1.00000
  Ga3 Ga 0.33863 0.66137 0.66137 1.00000
  Ga4 Ga 0.66137 0.33863 0.33863 1.00000
  Ga5 Ga 0.50000 0.77626 0.22374 1.00000
  Ga6 Ga 0.50000 0.22374 0.77626 1.00000
  Ga7 Ga 0.27626 0.22374 0.22374 1.00000
  Ga8 Ga 0.72374 0.77626 0.77626 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
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