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TmGe3Rh5

Alexandria ALEX

Alex-ID: agm012708461 · Space group: Pnma (#62)

Basic Information

Formula
TmGe3Rh5
Alex-ID
agm012708461
Elements
3
Sites
36
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
579.49
ų
Cell a
3.9910
Å
Cell b
7.5544
Å
Cell c
19.2204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGe3Rh5
Tm
4.00 · 11.1%
Ge
12.00 · 33.3%
Rh
20.00 · 55.6%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.7131
eV/atom
Corrected total energy
-245.9943
eV
Raw total energy
-245.9943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
22.9902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_26_spg62

Decomposition

Tm(GeRh2)2 Tm(Ge2Rh3)2

Computed at

2025-03-11 06:05:00

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: agm012708461).

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 agm012708461
data_agm012708461
_cell_length_a     3.99101
_cell_length_b     7.55439
_cell_length_c     19.22036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       579.48752
_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 0.75000 0.38510 0.63460 1.00000
  Tm2 Tm 0.25000 0.61490 0.36540 1.00000
  Tm3 Tm 0.25000 0.88510 0.86540 1.00000
  Tm4 Tm 0.75000 0.11490 0.13460 1.00000
  Ge1 Ge 0.75000 0.84840 0.74274 1.00000
  Ge2 Ge 0.75000 0.34993 0.42437 1.00000
  Ge3 Ge 0.25000 0.65007 0.57563 1.00000
  Ge4 Ge 0.25000 0.84993 0.07563 1.00000
  Ge5 Ge 0.75000 0.90386 0.41536 1.00000
  Ge6 Ge 0.25000 0.09614 0.58464 1.00000
  Ge7 Ge 0.25000 0.40386 0.08464 1.00000
  Ge8 Ge 0.75000 0.59614 0.91536 1.00000
  Ge9 Ge 0.75000 0.15007 0.92437 1.00000
  Ge10 Ge 0.25000 0.34840 0.75726 1.00000
  Ge11 Ge 0.25000 0.15160 0.25726 1.00000
  Ge12 Ge 0.75000 0.65160 0.24274 1.00000
  Rh1 Rh 0.25000 0.15499 0.38566 1.00000
  Rh2 Rh 0.75000 0.54018 0.79344 1.00000
  Rh3 Rh 0.25000 0.45982 0.20656 1.00000
  Rh4 Rh 0.25000 0.04018 0.70656 1.00000
  Rh5 Rh 0.75000 0.34493 0.29784 1.00000
  Rh6 Rh 0.25000 0.65507 0.70216 1.00000
  Rh7 Rh 0.25000 0.84493 0.20216 1.00000
  Rh8 Rh 0.75000 0.15507 0.79784 1.00000
  Rh9 Rh 0.75000 0.62581 0.48819 1.00000
  Rh10 Rh 0.25000 0.37419 0.51181 1.00000
  Rh11 Rh 0.25000 0.12581 0.01181 1.00000
  Rh12 Rh 0.75000 0.87419 0.98819 1.00000
  Rh13 Rh 0.75000 0.37747 0.01147 1.00000
  Rh14 Rh 0.25000 0.62253 0.98853 1.00000
  Rh15 Rh 0.25000 0.87747 0.48853 1.00000
  Rh16 Rh 0.75000 0.84501 0.61434 1.00000
  Rh17 Rh 0.75000 0.65499 0.11434 1.00000
  Rh18 Rh 0.25000 0.34501 0.88566 1.00000
  Rh19 Rh 0.75000 0.12253 0.51147 1.00000
  Rh20 Rh 0.75000 0.95982 0.29344 1.00000
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