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Tm4GeHC2

Alexandria ALEX

Alex-ID: agm004774875 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm4GeHC2
Alex-ID
agm004774875
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
277.43
ų
Cell a
3.5990
Å
Cell b
6.3542
Å
Cell c
12.6491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4GeHC2
Tm
8.00 · 50.0%
Ge
2.00 · 12.5%
H
2.00 · 12.5%
C
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.5898
eV/atom
Corrected total energy
-97.8183
eV
Raw total energy
-97.8183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6711
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Tm2H2C Tm10Ge6C Tm3C4 Tm3HC2

Computed at

2022-07-14 08:53:21.609042

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: agm004774875).

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 agm004774875
data_agm004774875
_cell_length_a     3.59901
_cell_length_b     6.35422
_cell_length_c     12.64913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.45118
_cell_volume       277.42941
_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 0.26215 0.52431 0.10481 1.00000
  Tm2 Tm 0.73785 0.47569 0.60481 1.00000
  Tm3 Tm 0.73785 0.47569 0.89519 1.00000
  Tm4 Tm 0.26215 0.52431 0.39519 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Tm6 Tm 0.00000 0.00000 0.00000 1.00000
  Tm7 Tm 0.42620 0.85241 0.75000 1.00000
  Tm8 Tm 0.57380 0.14759 0.25000 1.00000
  Ge1 Ge 0.11270 0.22541 0.75000 1.00000
  Ge2 Ge 0.88730 0.77459 0.25000 1.00000
  H1 H 0.83677 0.67353 0.75000 1.00000
  H2 H 0.16323 0.32647 0.25000 1.00000
  C1 C 0.36556 0.73113 0.55965 1.00000
  C2 C 0.63444 0.26887 0.05965 1.00000
  C3 C 0.63444 0.26887 0.44035 1.00000
  C4 C 0.36556 0.73113 0.94035 1.00000
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