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Tm4TeRh2

Alexandria ALEX

Alex-ID: agm003459150 · Space group: Fd-3m (#227)

Basic Information

Formula
Tm4TeRh2
Alex-ID
agm003459150
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
419.85
ų
Cell a
8.4017
Å
Cell b
8.4017
Å
Cell c
8.3983
Å
α angle
119.91
°
β angle
119.89
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4TeRh2
Tm
8.00 · 57.1%
Te
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
-0.7863
eV/atom
Corrected total energy
-82.4697
eV
Raw total energy
-82.4697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0956
eV
DOS at Fermi level
2.3044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Tm5Rh3 Tm5(TeRh)2 TmRh

Computed at

2022-02-19 02:25:50.135650

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: agm003459150).

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 agm003459150
data_agm003459150
_cell_length_a     8.40167
_cell_length_b     8.40167
_cell_length_c     8.39834
_cell_angle_alpha  119.90631
_cell_angle_beta   119.89456
_cell_angle_gamma  90.16471
_cell_volume       419.84590
_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 0.85580 0.14543 0.29009 1.00000
  Tm2 Tm 0.39405 0.60449 0.20974 1.00000
  Tm3 Tm 0.85553 0.56571 0.71003 1.00000
  Tm4 Tm 0.85453 0.14420 0.70983 1.00000
  Tm5 Tm 0.43437 0.14452 0.29006 1.00000
  Tm6 Tm 0.39457 0.18431 0.79015 1.00000
  Tm7 Tm 0.39547 0.60572 0.79007 1.00000
  Tm8 Tm 0.81565 0.60559 0.21004 1.00000
  Te1 Te 0.24990 0.74999 0.50000 1.00000
  Te2 Te 0.00014 0.00004 1.00000 1.00000
  Rh1 Rh 0.62503 0.37498 0.75005 1.00000
  Rh2 Rh 0.62494 0.87499 0.24995 1.00000
  Rh3 Rh 0.62503 0.37507 0.25009 1.00000
  Rh4 Rh 0.12498 0.37494 0.74991 1.00000
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