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Tm2GaCu2

Alexandria ALEX

Alex-ID: agm002207652 · Space group: Immm (#71)

Basic Information

Formula
Tm2GaCu2
Alex-ID
agm002207652
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
95.87
ų
Cell a
4.1352
Å
Cell b
5.4809
Å
Cell c
5.4459
Å
α angle
120.14
°
β angle
112.34
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2GaCu2
Tm
2.00 · 40.0%
Cu
2.00 · 40.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.3783
eV/atom
Corrected total energy
-22.1836
eV
Raw total energy
-22.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

TmGaCu TmCu

Computed at

2018-06-25 21:40:09

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: agm002207652).

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 agm002207652
data_agm002207652
_cell_length_a     4.13521
_cell_length_b     5.48090
_cell_length_c     5.44590
_cell_angle_alpha  120.13844
_cell_angle_beta   112.34149
_cell_angle_gamma  90.02589
_cell_volume       95.86573
_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 0.79946 0.29958 0.59891 1.00000
  Tm2 Tm 0.20054 0.70042 0.40109 1.00000
  Cu1 Cu 0.50059 0.72839 0.00050 1.00000
  Cu2 Cu 0.49941 0.27161 0.99950 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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