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Th2Be4Rh5

Alexandria ALEX

Alex-ID: agm005667477 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Be4Rh5
Alex-ID
agm005667477
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
168.81
ų
Cell a
5.6672
Å
Cell b
5.5087
Å
Cell c
6.9129
Å
α angle
77.83
°
β angle
65.80
°
γ angle
59.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Be4Rh5
Th
2.00 · 18.2%
Be
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.7038
eV/atom
Corrected total energy
-74.2489
eV
Raw total energy
-74.2489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

ThBe2Rh3 Be5Rh3 ThRh

Computed at

2023-06-21 10:09:50.735335

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: agm005667477).

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 agm005667477
data_agm005667477
_cell_length_a     5.66717
_cell_length_b     5.50870
_cell_length_c     6.91287
_cell_angle_alpha  77.82809
_cell_angle_beta   65.80145
_cell_angle_gamma  59.04376
_cell_volume       168.80901
_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 0.86392 1.00000 0.27217 1.00000
  Th2 Th 0.13608 0.00000 0.72783 1.00000
  Be1 Be 0.47469 0.31107 0.73954 1.00000
  Be2 Be 0.52531 0.68893 0.26046 1.00000
  Be3 Be 0.21424 0.31107 0.26046 1.00000
  Be4 Be 0.78576 0.68893 0.73954 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.25000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
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