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TmGeF7

Alexandria ALEX

Alex-ID: agm024181200 · Space group: P2_1 (#4)

Basic Information

Formula
TmGeF7
Alex-ID
agm024181200
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
245.91
ų
Cell a
5.7626
Å
Cell b
5.5147
Å
Cell c
7.9767
Å
α angle
90.00
°
β angle
104.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGeF7
Tm
2.00 · 11.1%
Ge
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5595
eV/atom
Corrected total energy
-102.1371
eV
Raw total energy
-102.1371
eV

Electronic Structure

Indirect band gap
5.4211
eV
Direct band gap
5.4211
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1400
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TmGeF7

Computed at

2024-12-08 09:12:43

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: agm024181200).

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 agm024181200
data_agm024181200
_cell_length_a     5.76264
_cell_length_b     5.51468
_cell_length_c     7.97667
_cell_angle_alpha  90.00000
_cell_angle_beta   104.04591
_cell_angle_gamma  90.00000
_cell_volume       245.91279
_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 0.34712 0.24495 0.30235 1.00000
  Tm2 Tm 0.65288 0.74495 0.69765 1.00000
  Ge1 Ge 0.18008 0.24118 0.77350 1.00000
  Ge2 Ge 0.81992 0.74118 0.22650 1.00000
  F1 F 0.48249 0.51250 0.49352 1.00000
  F2 F 0.51751 0.01250 0.50648 1.00000
  F3 F 0.05107 0.50779 0.23521 1.00000
  F4 F 0.94893 0.00779 0.76479 1.00000
  F5 F 0.22259 0.24329 0.00759 1.00000
  F6 F 0.77741 0.74329 0.99241 1.00000
  F7 F 0.05570 0.97279 0.24012 1.00000
  F8 F 0.94430 0.47279 0.75988 1.00000
  F9 F 0.59468 0.49864 0.20072 1.00000
  F10 F 0.40532 0.99864 0.79928 1.00000
  F11 F 0.40859 0.47866 0.79813 1.00000
  F12 F 0.59141 0.97866 0.20187 1.00000
  F13 F 0.12396 0.23812 0.54238 1.00000
  F14 F 0.87604 0.73812 0.45762 1.00000
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