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Fe2TeRh

Alexandria ALEX

Alex-ID: agm002829113 · Space group: I-42d (#122)

Basic Information

Formula
Fe2TeRh
Alex-ID
agm002829113
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
165.23
ų
Cell a
5.3250
Å
Cell b
5.3250
Å
Cell c
6.9377
Å
α angle
67.43
°
β angle
67.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2TeRh
Te
2.00 · 25.0%
Rh
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0100
eV/atom
Formation energy
0.8272
eV/atom
Corrected total energy
-48.2196
eV
Raw total energy
-48.2196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
7.0224
Total magnetisation
5.9781
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Te8Rh9 Te2Rh Fe

Computed at

2017-01-21 05:57:56

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: agm002829113).

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 agm002829113
data_agm002829113
_cell_length_a     5.32497
_cell_length_b     5.32497
_cell_length_c     6.93765
_cell_angle_alpha  67.43239
_cell_angle_beta   67.43239
_cell_angle_gamma  90.00000
_cell_volume       165.22517
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.59156 0.12500 0.25000 1.00000
  Fe2 Fe 0.15844 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.40844 0.75000 1.00000
  Fe4 Fe 0.87500 0.84156 0.75000 1.00000
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