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TmCr2Ga9

Alexandria ALEX

Alex-ID: agm047372275 · Space group: P6/mmm (#191)

Basic Information

Formula
TmCr2Ga9
Alex-ID
agm047372275
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
200.82
ų
Cell a
8.6269
Å
Cell b
8.6269
Å
Cell c
3.1158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCr2Ga9
Tm
1.00 · 8.3%
Cr
2.00 · 16.7%
Ga
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-0.1227
eV/atom
Corrected total energy
-52.4550
eV
Raw total energy
-52.4550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6313
Total magnetisation
2.4090
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Cr3Ga CrGa4 TmGa3

Computed at

2025-05-19 09:35:41

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: agm047372275).

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 agm047372275
data_agm047372275
_cell_length_a     8.62695
_cell_length_b     8.62695
_cell_length_c     3.11580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       200.82338
_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
  Cr1 Cr 0.33333 0.66667 0.00000 1.00000
  Cr2 Cr 0.66667 0.33333 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.81322 0.62645 0.50000 1.00000
  Ga5 Ga 0.62645 0.81322 0.50000 1.00000
  Ga6 Ga 0.18678 0.81322 0.50000 1.00000
  Ga7 Ga 0.81322 0.18678 0.50000 1.00000
  Ga8 Ga 0.37355 0.18678 0.50000 1.00000
  Ga9 Ga 0.18678 0.37355 0.50000 1.00000
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