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HEAS Data Platform · Materials Science Database

Tm7Ge4C

Alexandria ALEX

Alex-ID: agm003664542 · Space group: C2/m (#12)

Basic Information

Formula
Tm7Ge4C
Alex-ID
agm003664542
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.08
ų
Cell a
4.7930
Å
Cell b
8.6693
Å
Cell c
7.8125
Å
α angle
79.22
°
β angle
72.14
°
γ angle
73.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7Ge4C
Tm
7.00 · 58.3%
Ge
4.00 · 33.3%
C
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3108
eV/atom
Formation energy
-0.4735
eV/atom
Corrected total energy
-64.6762
eV
Raw total energy
-64.6762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0406
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_98_spg12

Decomposition

Tm10Ge6C Tm3C4 Tm2C

Computed at

2022-04-08 16:05:48.942748

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: agm003664542).

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 agm003664542
data_agm003664542
_cell_length_a     4.79303
_cell_length_b     8.66933
_cell_length_c     7.81248
_cell_angle_alpha  79.22484
_cell_angle_beta   72.13623
_cell_angle_gamma  73.95238
_cell_volume       295.07884
_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 0.78017 0.85899 0.58066 1.00000
  Tm2 Tm 0.21983 0.14101 0.41934 1.00000
  Tm3 Tm 0.06550 0.74247 0.12653 1.00000
  Tm4 Tm 0.93450 0.25753 0.87347 1.00000
  Tm5 Tm 0.36060 0.54598 0.73282 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63940 0.45402 0.26718 1.00000
  Ge1 Ge 0.58481 0.21884 0.61153 1.00000
  Ge2 Ge 0.41519 0.78116 0.38847 1.00000
  Ge3 Ge 0.72282 0.65174 0.90262 1.00000
  Ge4 Ge 0.27718 0.34826 0.09738 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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