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La6TeIr3Br2

Alexandria ALEX

Alex-ID: agm040783063 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6TeIr3Br2
Alex-ID
agm040783063
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.47
ų
Cell a
10.1401
Å
Cell b
10.1401
Å
Cell c
9.2096
Å
α angle
70.24
°
β angle
109.76
°
γ angle
155.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6TeIr3Br2
La
6.00 · 50.0%
Te
1.00 · 8.3%
Ir
3.00 · 25.0%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.2227
eV/atom
Corrected total energy
-77.3074
eV
Raw total energy
-77.3074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

La6TeIr3Br2

Computed at

2024-12-02 22:51:32

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: agm040783063).

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 agm040783063
data_agm040783063
_cell_length_a     10.14012
_cell_length_b     10.14012
_cell_length_c     9.20963
_cell_angle_alpha  70.23814
_cell_angle_beta   109.76186
_cell_angle_gamma  155.92549
_cell_volume       362.46644
_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 0.67663 0.32337 0.05433 1.00000
  La2 La 0.34569 0.65431 0.38911 1.00000
  La3 La 0.32337 0.67663 0.94567 1.00000
  La4 La 0.01208 0.98792 0.72728 1.00000
  La5 La 0.98792 0.01208 0.27272 1.00000
  La6 La 0.65431 0.34569 0.61089 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.16737 0.83263 0.83220 1.00000
  Ir3 Ir 0.83263 0.16737 0.16780 1.00000
  Br1 Br 0.17072 0.82928 0.34098 1.00000
  Br2 Br 0.82928 0.17072 0.65902 1.00000
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