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Th2U(BIr4)3

Alexandria ALEX

Alex-ID: agm004499583 · Space group: R-3m (#166)

Basic Information

Formula
Th2U(BIr4)3
Alex-ID
agm004499583
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
319.91
ų
Cell a
7.9970
Å
Cell b
7.9970
Å
Cell c
7.9970
Å
α angle
55.04
°
β angle
55.04
°
γ angle
55.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2U(BIr4)3
Th
2.00 · 11.1%
U
1.00 · 5.6%
B
3.00 · 16.7%
Ir
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4914
eV/atom
Formation energy
-0.1052
eV/atom
Corrected total energy
-154.3910
eV
Raw total energy
-154.3910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_105_spg166

Decomposition

Th2(B2Ir3)3 Th2BIr6 UIr3 Ir

Computed at

2022-06-18 22:54:09.553524

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: agm004499583).

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 agm004499583
data_agm004499583
_cell_length_a     7.99697
_cell_length_b     7.99697
_cell_length_c     7.99697
_cell_angle_alpha  55.04134
_cell_angle_beta   55.04134
_cell_angle_gamma  55.04134
_cell_volume       319.91216
_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 0.59081 0.59081 0.59081 1.00000
  Th2 Th 0.40919 0.40919 0.40919 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.33051 0.33051 0.92510 1.00000
  Ir2 Ir 0.83907 0.83907 0.42710 1.00000
  Ir3 Ir 0.42710 0.83907 0.83907 1.00000
  Ir4 Ir 0.92510 0.33051 0.33051 1.00000
  Ir5 Ir 0.83907 0.42710 0.83907 1.00000
  Ir6 Ir 0.33051 0.92510 0.33051 1.00000
  Ir7 Ir 0.66949 0.66949 0.07490 1.00000
  Ir8 Ir 0.16093 0.16093 0.57290 1.00000
  Ir9 Ir 0.57290 0.16093 0.16093 1.00000
  Ir10 Ir 0.07490 0.66949 0.66949 1.00000
  Ir11 Ir 0.16093 0.57290 0.16093 1.00000
  Ir12 Ir 0.66949 0.07490 0.66949 1.00000
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