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Th3B7Ir

Alexandria ALEX

Alex-ID: agm005995745 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Th3B7Ir
Alex-ID
agm005995745
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
289.67
ų
Cell a
3.6510
Å
Cell b
8.3982
Å
Cell c
9.6789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3B7Ir
Th
6.00 · 27.3%
B
14.00 · 63.6%
Ir
2.00 · 9.1%

Energy & Stability

Energy above hull
0.2725
eV/atom
Formation energy
-0.4065
eV/atom
Corrected total energy
-164.6841
eV
Raw total energy
-164.6841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.9225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

ThB4 Th7Ir3 ThIr

Computed at

2023-08-11 13:24:54.262511

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: agm005995745).

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 agm005995745
data_agm005995745
_cell_length_a     3.65096
_cell_length_b     8.39816
_cell_length_c     9.67887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.55443
_cell_volume       289.67192
_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 0.10548 0.21095 0.43679 1.00000
  Th2 Th 0.89452 0.78905 0.56321 1.00000
  Th3 Th 0.24734 0.49469 0.75000 1.00000
  Th4 Th 0.75266 0.50531 0.25000 1.00000
  Th5 Th 0.10548 0.21095 0.06321 1.00000
  Th6 Th 0.89452 0.78905 0.93679 1.00000
  B1 B 0.46590 0.93180 0.75000 1.00000
  B2 B 0.53410 0.06820 0.25000 1.00000
  B3 B 0.47772 0.95544 0.40799 1.00000
  B4 B 0.52228 0.04456 0.59201 1.00000
  B5 B 0.52228 0.04456 0.90799 1.00000
  B6 B 0.47772 0.95544 0.09201 1.00000
  B7 B 0.36704 0.73409 0.34744 1.00000
  B8 B 0.63296 0.26591 0.65256 1.00000
  B9 B 0.27694 0.55389 0.46690 1.00000
  B10 B 0.72306 0.44611 0.53310 1.00000
  B11 B 0.72306 0.44611 0.96690 1.00000
  B12 B 0.27694 0.55389 0.03310 1.00000
  B13 B 0.36704 0.73409 0.15256 1.00000
  B14 B 0.63296 0.26591 0.84744 1.00000
  Ir1 Ir 0.94330 0.88660 0.25000 1.00000
  Ir2 Ir 0.05670 0.11340 0.75000 1.00000
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