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La4TeRhI2

Alexandria ALEX

Alex-ID: agm004834331 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4TeRhI2
Alex-ID
agm004834331
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
272.78
ų
Cell a
4.2813
Å
Cell b
8.1179
Å
Cell c
8.1925
Å
α angle
106.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TeRhI2
La
4.00 · 50.0%
Te
1.00 · 12.5%
Rh
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-1.1308
eV/atom
Corrected total energy
-42.3498
eV
Raw total energy
-42.3498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LaTe La2TeI2 La2RhI La

Computed at

2022-07-19 13:31:42.460129

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: agm004834331).

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 agm004834331
data_agm004834331
_cell_length_a     4.28129
_cell_length_b     8.11793
_cell_length_c     8.19247
_cell_angle_alpha  106.65947
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.77974
_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
  La1 La 0.50000 0.26248 0.21717 1.00000
  La2 La 0.50000 0.73752 0.78283 1.00000
  La3 La 0.00000 0.30046 0.80675 1.00000
  La4 La 0.00000 0.69954 0.19325 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
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