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HEAS Data Platform · Materials Science Database

Tm2BIr6

Alexandria ALEX

Alex-ID: agm002256352 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Tm2BIr6
Alex-ID
agm002256352
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
138.31
ų
Cell a
5.8049
Å
Cell b
5.8049
Å
Cell c
5.8049
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2BIr6
B
1.00 · 11.1%
Ir
6.00 · 66.7%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7232
eV/atom
Corrected total energy
-75.2950
eV
Raw total energy
-75.2950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Tm2BIr6

Computed at

2018-12-09 20:54:12

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: agm002256352).

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 agm002256352
data_agm002256352
_cell_length_a     5.80491
_cell_length_b     5.80490
_cell_length_c     5.80490
_cell_angle_alpha  59.99986
_cell_angle_beta   59.99996
_cell_angle_gamma  59.99994
_cell_volume       138.31483
_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
  B1 B 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.24124 0.75876 0.75876 1.00000
  Ir2 Ir 0.75876 0.75877 0.24124 1.00000
  Ir3 Ir 0.24124 0.75877 0.24124 1.00000
  Ir4 Ir 0.75876 0.24124 0.24124 1.00000
  Ir5 Ir 0.75876 0.24123 0.75876 1.00000
  Ir6 Ir 0.24124 0.24123 0.75876 1.00000
  Tm1 Tm 0.24999 0.25002 0.25000 1.00000
  Tm2 Tm 0.75001 0.74998 0.75000 1.00000
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