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Tm2Ga7Cu12

Alexandria ALEX

Alex-ID: agm005673076 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Tm2Ga7Cu12
Alex-ID
agm005673076
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
319.78
ų
Cell a
3.8321
Å
Cell b
9.8161
Å
Cell c
9.8161
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ga7Cu12
Tm
2.00 · 9.5%
Ga
7.00 · 33.3%
Cu
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.1387
eV/atom
Corrected total energy
-82.9798
eV
Raw total energy
-82.9798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

Tm3Ga5Cu6 Tm(GaCu)6 Cu

Computed at

2023-06-21 07:02:01.607008

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: agm005673076).

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 agm005673076
data_agm005673076
_cell_length_a     3.83209
_cell_length_b     9.81613
_cell_length_c     9.81614
_cell_angle_alpha  119.99999
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00001
_cell_volume       319.77724
_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 0.24175 0.33333 0.66667 1.00000
  Tm2 Tm 0.75825 0.66667 0.33333 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.26086 0.88142 0.29467 1.00000
  Ga3 Ga 0.26086 0.41325 0.11858 1.00000
  Ga4 Ga 0.26086 0.70533 0.58675 1.00000
  Ga5 Ga 0.73914 0.11858 0.70533 1.00000
  Ga6 Ga 0.73914 0.58675 0.88142 1.00000
  Ga7 Ga 0.73914 0.29467 0.41325 1.00000
  Cu1 Cu 0.24309 0.62389 0.05463 1.00000
  Cu2 Cu 0.24309 0.43074 0.37611 1.00000
  Cu3 Cu 0.24309 0.94537 0.56926 1.00000
  Cu4 Cu 0.75691 0.37611 0.94537 1.00000
  Cu5 Cu 0.75691 0.56926 0.62389 1.00000
  Cu6 Cu 0.75691 0.05463 0.43074 1.00000
  Cu7 Cu 0.23058 0.12157 0.26295 1.00000
  Cu8 Cu 0.23058 0.14138 0.87843 1.00000
  Cu9 Cu 0.23058 0.73705 0.85862 1.00000
  Cu10 Cu 0.76942 0.87843 0.73705 1.00000
  Cu11 Cu 0.76942 0.85862 0.12157 1.00000
  Cu12 Cu 0.76942 0.26295 0.14138 1.00000
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