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Tm3Cu7Ge4

Alexandria ALEX

Alex-ID: agm005693290 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Cu7Ge4
Alex-ID
agm005693290
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.25
ų
Cell a
4.1199
Å
Cell b
7.8103
Å
Cell c
7.8587
Å
α angle
70.97
°
β angle
74.80
°
γ angle
74.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Cu7Ge4
Tm
3.00 · 21.4%
Cu
7.00 · 50.0%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.4239
eV/atom
Corrected total energy
-66.9378
eV
Raw total energy
-66.9378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
4.6911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Tm3(CuGe)4 Cu

Computed at

2023-06-29 16:13:30.487383

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: agm005693290).

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 agm005693290
data_agm005693290
_cell_length_a     4.11993
_cell_length_b     7.81034
_cell_length_c     7.85870
_cell_angle_alpha  70.96556
_cell_angle_beta   74.80376
_cell_angle_gamma  74.70739
_cell_volume       226.24538
_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 0.30420 0.19730 0.19430 1.00000
  Tm2 Tm 0.69580 0.80270 0.80570 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.33238 0.81338 0.52186 1.00000
  Cu2 Cu 0.49646 0.19499 0.81209 1.00000
  Cu3 Cu 0.86044 0.36769 0.91144 1.00000
  Cu4 Cu 0.66762 0.18662 0.47814 1.00000
  Cu5 Cu 0.13956 0.63231 0.08856 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  Cu7 Cu 0.50354 0.80501 0.18791 1.00000
  Ge1 Ge 0.65982 0.46628 0.21408 1.00000
  Ge2 Ge 0.34018 0.53372 0.78592 1.00000
  Ge3 Ge 0.87589 0.90625 0.34197 1.00000
  Ge4 Ge 0.12411 0.09375 0.65803 1.00000
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