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Tm2Co4Ge3

Alexandria ALEX

Alex-ID: agm003333992 · Space group: Cmce (#64)

Basic Information

Formula
Tm2Co4Ge3
Alex-ID
agm003333992
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
269.27
ų
Cell a
5.3718
Å
Cell b
6.9501
Å
Cell c
7.6962
Å
α angle
90.00
°
β angle
110.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Co4Ge3
Tm
4.00 · 22.2%
Co
8.00 · 44.4%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.4703
eV/atom
Corrected total energy
-111.0465
eV
Raw total energy
-111.0465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
12.3059
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

TmCoGe Tm(CoGe)2 Co

Computed at

2022-01-27 02:01:07.479406

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: agm003333992).

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 agm003333992
data_agm003333992
_cell_length_a     5.37183
_cell_length_b     6.95011
_cell_length_c     7.69625
_cell_angle_alpha  90.00000
_cell_angle_beta   110.42558
_cell_angle_gamma  90.00000
_cell_volume       269.27206
_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 0.10479 0.58580 0.20958 1.00000
  Tm2 Tm 0.89521 0.41420 0.79042 1.00000
  Tm3 Tm 0.39521 0.08580 0.79042 1.00000
  Tm4 Tm 0.60479 0.91420 0.20958 1.00000
  Co1 Co 0.68053 0.75000 0.86106 1.00000
  Co2 Co 0.81947 0.25000 0.13894 1.00000
  Co3 Co 0.31947 0.25000 0.13894 1.00000
  Co4 Co 0.18053 0.75000 0.86106 1.00000
  Co5 Co 0.17730 0.98846 0.35459 1.00000
  Co6 Co 0.82270 0.01154 0.64541 1.00000
  Co7 Co 0.32270 0.48846 0.64541 1.00000
  Co8 Co 0.67730 0.51154 0.35459 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.51590 0.75000 0.53180 1.00000
  Ge4 Ge 0.98410 0.25000 0.46820 1.00000
  Ge5 Ge 0.48410 0.25000 0.46820 1.00000
  Ge6 Ge 0.01590 0.75000 0.53180 1.00000
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