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Th4FeTe2Rh

Alexandria ALEX

Alex-ID: agm048750511 · Space group: P2/m (#10)

Basic Information

Formula
Th4FeTe2Rh
Alex-ID
agm048750511
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.01
ų
Cell a
7.1663
Å
Cell b
4.1276
Å
Cell c
8.0290
Å
α angle
90.00
°
β angle
107.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4FeTe2Rh
Th
4.00 · 50.0%
Fe
1.00 · 12.5%
Te
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.8336
eV/atom
Corrected total energy
-58.4556
eV
Raw total energy
-58.4556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5925
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Th3FeTe2 Th6FeTe3Rh2 Th7Fe3 Th2Fe2Te

Computed at

2025-07-01 00:37:30

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: agm048750511).

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 agm048750511
data_agm048750511
_cell_length_a     7.16630
_cell_length_b     4.12765
_cell_length_c     8.02904
_cell_angle_alpha  90.00000
_cell_angle_beta   107.09307
_cell_angle_gamma  90.00000
_cell_volume       227.00817
_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
  Th1 Th 0.72233 0.00000 0.19557 1.00000
  Th2 Th 0.27767 0.00000 0.80443 1.00000
  Th3 Th 0.24616 0.50000 0.19811 1.00000
  Th4 Th 0.75384 0.50000 0.80189 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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