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Tm7In(Ge3Rh)4

Alexandria ALEX

Alex-ID: agm021386901 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Tm7In(Ge3Rh)4
Alex-ID
agm021386901
Elements
4
Sites
24
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
468.92
ų
Cell a
10.5065
Å
Cell b
10.5065
Å
Cell c
4.2480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7In(Ge3Rh)4
Tm
7.00 · 29.2%
In
1.00 · 4.2%
Ge
12.00 · 50.0%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.7564
eV/atom
Corrected total energy
-137.0391
eV
Raw total energy
-137.0391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7D12_7_spg83

Decomposition

Tm4InGe4Rh Tm3Ge4 Tm5(Ge5Rh2)2 In

Computed at

2024-11-07 10:35:36.762901

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: agm021386901).

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 agm021386901
data_agm021386901
_cell_length_a     10.50653
_cell_length_b     10.50653
_cell_length_c     4.24796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.92032
_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 0.32601 0.67443 0.50000 1.00000
  Tm2 Tm 0.67399 0.32557 0.50000 1.00000
  Tm3 Tm 0.32557 0.32601 0.50000 1.00000
  Tm4 Tm 0.67443 0.67399 0.50000 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Tm6 Tm 0.00000 0.50000 0.50000 1.00000
  Tm7 Tm 0.50000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.22264 0.50704 0.00000 1.00000
  Ge2 Ge 0.77736 0.49296 0.00000 1.00000
  Ge3 Ge 0.49296 0.22264 0.00000 1.00000
  Ge4 Ge 0.50704 0.77736 0.00000 1.00000
  Ge5 Ge 0.29126 0.88003 0.00000 1.00000
  Ge6 Ge 0.70874 0.11997 0.00000 1.00000
  Ge7 Ge 0.11997 0.29126 0.00000 1.00000
  Ge8 Ge 0.88003 0.70874 0.00000 1.00000
  Ge9 Ge 0.06460 0.81541 0.50000 1.00000
  Ge10 Ge 0.93540 0.18459 0.50000 1.00000
  Ge11 Ge 0.18459 0.06460 0.50000 1.00000
  Ge12 Ge 0.81541 0.93540 0.50000 1.00000
  Rh1 Rh 0.11450 0.71552 0.00000 1.00000
  Rh2 Rh 0.88550 0.28448 0.00000 1.00000
  Rh3 Rh 0.28448 0.11450 0.00000 1.00000
  Rh4 Rh 0.71552 0.88550 0.00000 1.00000
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