Navigation

HEAS Data Platform · Materials Science Database

Tm6Fe4Ge6H

Alexandria ALEX

Alex-ID: agm073032085 · Space group: Amm2 (#38)

Basic Information

Formula
Tm6Fe4Ge6H
Alex-ID
agm073032085
Elements
4
Sites
17
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
299.82
ų
Cell a
5.6954
Å
Cell b
5.6954
Å
Cell c
13.7148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Fe4Ge6H
Tm
6.00 · 35.3%
Fe
4.00 · 23.5%
Ge
6.00 · 35.3%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6445
eV/atom
Corrected total energy
-102.5799
eV
Raw total energy
-102.5799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.0972
Total magnetisation
0.3035
μB

Additional Information

Prototype ID

AB4C6D6_8_spg38

Decomposition

Tm6Fe4Ge6H

Computed at

2024-10-29 01:18:38

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: agm073032085).

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 agm073032085
data_agm073032085
_cell_length_a     5.69539
_cell_length_b     5.69539
_cell_length_c     13.71477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.62799
_cell_volume       299.81782
_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 0.07926 0.92074 0.13205 1.00000
  Tm2 Tm 0.07926 0.92074 0.86795 1.00000
  Tm3 Tm 0.92012 0.07988 0.36252 1.00000
  Tm4 Tm 0.92012 0.07988 0.63748 1.00000
  Tm5 Tm 0.37052 0.62948 0.00000 1.00000
  Tm6 Tm 0.64090 0.35910 0.50000 1.00000
  Fe1 Fe 0.77976 0.22024 0.17026 1.00000
  Fe2 Fe 0.77976 0.22024 0.82974 1.00000
  Fe3 Fe 0.21556 0.78444 0.33384 1.00000
  Fe4 Fe 0.21556 0.78444 0.66616 1.00000
  Ge1 Ge 0.37952 0.62048 0.20908 1.00000
  Ge2 Ge 0.37952 0.62048 0.79092 1.00000
  Ge3 Ge 0.61644 0.38356 0.29152 1.00000
  Ge4 Ge 0.61644 0.38356 0.70848 1.00000
  Ge5 Ge 0.67651 0.32349 0.00000 1.00000
  Ge6 Ge 0.33385 0.66615 0.50000 1.00000
  H1 H 0.96119 0.03881 0.00000 1.00000
Get direct link