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Tm4GaFeGe4

Alexandria ALEX

Alex-ID: agm022010437 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tm4GaFeGe4
Alex-ID
agm022010437
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.93
ų
Cell a
10.0719
Å
Cell b
10.0719
Å
Cell c
10.0546
Å
α angle
75.10
°
β angle
104.90
°
γ angle
156.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4GaFeGe4
Tm
8.00 · 40.0%
Ga
2.00 · 10.0%
Fe
2.00 · 10.0%
Ge
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.7049
eV/atom
Corrected total energy
-109.7931
eV
Raw total energy
-109.7931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
10.1486
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC4D4_11_spg12

Decomposition

Tm7Ga(FeGe3)4 Tm3Ga3FeGe2 Tm(GaFe)6 TmGe

Computed at

2025-02-27 05:51:54

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: agm022010437).

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 agm022010437
data_agm022010437
_cell_length_a     10.07186
_cell_length_b     10.07186
_cell_length_c     10.05459
_cell_angle_alpha  75.09828
_cell_angle_beta   104.90172
_cell_angle_gamma  156.08489
_cell_volume       398.93390
_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 0.72139 0.27861 0.34480 1.00000
  Tm2 Tm 0.27861 0.72139 0.65520 1.00000
  Tm3 Tm 0.62951 0.37049 0.99063 1.00000
  Tm4 Tm 0.37049 0.62951 0.00937 1.00000
  Tm5 Tm 0.62639 0.37361 0.64262 1.00000
  Tm6 Tm 0.37361 0.62639 0.35738 1.00000
  Tm7 Tm 0.45844 0.54156 0.72721 1.00000
  Tm8 Tm 0.54156 0.45844 0.27279 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75903 0.24097 0.89187 1.00000
  Fe2 Fe 0.24097 0.75903 0.10813 1.00000
  Ge1 Ge 0.93983 0.06017 0.22022 1.00000
  Ge2 Ge 0.06017 0.93983 0.77978 1.00000
  Ge3 Ge 0.86578 0.13422 0.81396 1.00000
  Ge4 Ge 0.13422 0.86578 0.18604 1.00000
  Ge5 Ge 0.85766 0.14234 0.54652 1.00000
  Ge6 Ge 0.14234 0.85766 0.45348 1.00000
  Ge7 Ge 0.20072 0.79928 0.85860 1.00000
  Ge8 Ge 0.79928 0.20072 0.14140 1.00000
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