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Th2Be2InRh5

Alexandria ALEX

Alex-ID: agm034665642 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Th2Be2InRh5
Alex-ID
agm034665642
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
331.05
ų
Cell a
9.6848
Å
Cell b
9.6848
Å
Cell c
3.5295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Be2InRh5
Th
4.00 · 20.0%
Be
4.00 · 20.0%
In
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8098
eV/atom
Corrected total energy
-139.8437
eV
Raw total energy
-139.8437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_81_spg14

Decomposition

Th2Be2InRh5

Computed at

2024-08-25 12:52:03.323775

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: agm034665642).

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 agm034665642
data_agm034665642
_cell_length_a     9.68482
_cell_length_b     9.68482
_cell_length_c     3.52945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.04724
_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 0.82144 0.32144 0.00000 1.00000
  Th2 Th 0.17856 0.67856 0.00000 1.00000
  Th3 Th 0.67856 0.82144 0.00000 1.00000
  Th4 Th 0.32144 0.17856 0.00000 1.00000
  Be1 Be 0.38311 0.88311 0.00000 1.00000
  Be2 Be 0.61689 0.11689 0.00000 1.00000
  Be3 Be 0.11689 0.38311 0.00000 1.00000
  Be4 Be 0.88311 0.61689 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.92904 0.77999 0.50000 1.00000
  Rh2 Rh 0.07096 0.22001 0.50000 1.00000
  Rh3 Rh 0.22001 0.92904 0.50000 1.00000
  Rh4 Rh 0.57096 0.27999 0.50000 1.00000
  Rh5 Rh 0.77999 0.07096 0.50000 1.00000
  Rh6 Rh 0.42904 0.72001 0.50000 1.00000
  Rh7 Rh 0.27999 0.42904 0.50000 1.00000
  Rh8 Rh 0.72001 0.57096 0.50000 1.00000
  Rh9 Rh 0.00000 0.50000 0.50000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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