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Ca2Tm(GaCu)2

Alexandria ALEX

Alex-ID: agm024135076 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Tm(GaCu)2
Alex-ID
agm024135076
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.93
ų
Cell a
10.5825
Å
Cell b
10.5825
Å
Cell c
10.5825
Å
α angle
23.83
°
β angle
23.83
°
γ angle
23.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tm(GaCu)2
Ca
2.00 · 28.6%
Tm
1.00 · 14.3%
Ga
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.3579
eV/atom
Corrected total energy
-25.3594
eV
Raw total energy
-25.3594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ca2GaCu2 Ca8Ga7 TmGaCu Ca28Ga11

Computed at

2025-04-17 14:42:39

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: agm024135076).

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 agm024135076
data_agm024135076
_cell_length_a     10.58251
_cell_length_b     10.58251
_cell_length_c     10.58251
_cell_angle_alpha  23.82848
_cell_angle_beta   23.82848
_cell_angle_gamma  23.82848
_cell_volume       169.93051
_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
  Ca1 Ca 0.88703 0.88703 0.88703 1.00000
  Ca2 Ca 0.11297 0.11297 0.11297 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.28110 0.28110 0.28110 1.00000
  Ga2 Ga 0.71890 0.71890 0.71890 1.00000
  Cu1 Cu 0.38322 0.38322 0.38322 1.00000
  Cu2 Cu 0.61678 0.61678 0.61678 1.00000
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