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Th2Be4Ir5

Alexandria ALEX

Alex-ID: agm005667304 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Be4Ir5
Alex-ID
agm005667304
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
171.01
ų
Cell a
5.6710
Å
Cell b
5.5530
Å
Cell c
6.9234
Å
α angle
77.93
°
β angle
65.82
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Be4Ir5
Th
2.00 · 18.2%
Be
4.00 · 36.4%
Ir
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.7281
eV/atom
Corrected total energy
-82.0641
eV
Raw total energy
-82.0641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_188_spg69

Decomposition

ThBe2Ir3 Be2Ir ThIr

Computed at

2023-06-21 09:59:15.539096

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: agm005667304).

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 agm005667304
data_agm005667304
_cell_length_a     5.67096
_cell_length_b     5.55295
_cell_length_c     6.92339
_cell_angle_alpha  77.92877
_cell_angle_beta   65.82336
_cell_angle_gamma  59.29447
_cell_volume       171.01342
_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 0.86505 0.00000 0.26990 1.00000
  Th2 Th 0.13495 1.00000 0.73010 1.00000
  Be1 Be 0.47529 0.31136 0.73807 1.00000
  Be2 Be 0.52471 0.68864 0.26193 1.00000
  Be3 Be 0.21335 0.31136 0.26193 1.00000
  Be4 Be 0.78665 0.68864 0.73807 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.25000 0.50000 0.50000 1.00000
  Ir5 Ir 0.75000 0.50000 0.50000 1.00000
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