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Gd6Te5Ir

Alexandria ALEX

Alex-ID: agm077799100 · Space group: C2/m (#12)

Basic Information

Formula
Gd6Te5Ir
Alex-ID
agm077799100
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.58
ų
Cell a
7.6233
Å
Cell b
7.6233
Å
Cell c
7.5836
Å
α angle
80.33
°
β angle
99.67
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd6Te5Ir
Gd
6.00 · 50.0%
Te
5.00 · 41.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3453
eV/atom
Corrected total energy
-125.1989
eV
Raw total energy
-125.1989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.6475
Total magnetisation
14.2505
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Gd6Te5Ir

Computed at

2025-03-07 20:44:47

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: agm077799100).

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 agm077799100
data_agm077799100
_cell_length_a     7.62331
_cell_length_b     7.62331
_cell_length_c     7.58362
_cell_angle_alpha  80.32515
_cell_angle_beta   99.67485
_cell_angle_gamma  60.25838
_cell_volume       360.58046
_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
  Gd1 Gd 0.62919 0.07296 0.77602 1.00000
  Gd2 Gd 0.37081 0.92704 0.22398 1.00000
  Gd3 Gd 0.07296 0.62919 0.22398 1.00000
  Gd4 Gd 0.92704 0.37081 0.77602 1.00000
  Gd5 Gd 0.21805 0.78195 0.76451 1.00000
  Gd6 Gd 0.78195 0.21805 0.23549 1.00000
  Te1 Te 0.81965 0.81965 0.50000 1.00000
  Te2 Te 0.18035 0.18035 0.50000 1.00000
  Te3 Te 0.66385 0.66385 0.00000 1.00000
  Te4 Te 0.33615 0.33615 0.00000 1.00000
  Te5 Te 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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