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Be2Os2Rh

Alexandria ALEX

Alex-ID: agm002912079 · Space group: I4/mmm (#139)

Basic Information

Formula
Be2Os2Rh
Alex-ID
agm002912079
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
65.33
ų
Cell a
4.0297
Å
Cell b
4.0297
Å
Cell c
4.9301
Å
α angle
65.88
°
β angle
65.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Os2Rh
Rh
1.00 · 20.0%
Os
2.00 · 40.0%
Be
2.00 · 40.0%

Energy & Stability

Energy above hull
0.8514
eV/atom
Formation energy
0.5002
eV/atom
Corrected total energy
-34.7624
eV
Raw total energy
-34.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

Be5Rh3 Be3Os2 Os

Computed at

2023-03-24 09:59:59.109705

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: agm002912079).

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 agm002912079
data_agm002912079
_cell_length_a     4.02972
_cell_length_b     4.02972
_cell_length_c     4.93008
_cell_angle_alpha  65.87766
_cell_angle_beta   65.87766
_cell_angle_gamma  90.00000
_cell_volume       65.33176
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.35343 0.35343 0.29313 1.00000
  Os2 Os 0.64657 0.64657 0.70687 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
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