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Be2GaRh2

Alexandria ALEX

Alex-ID: agm002911684 · Space group: I4/mmm (#139)

Basic Information

Formula
Be2GaRh2
Alex-ID
agm002911684
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
60.22
ų
Cell a
3.0192
Å
Cell b
3.0192
Å
Cell c
6.9427
Å
α angle
77.44
°
β angle
77.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2GaRh2
Be
2.00 · 40.0%
Rh
2.00 · 40.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
-0.4273
eV/atom
Corrected total energy
-27.3210
eV
Raw total energy
-27.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ga17Rh10 BeGa5Rh6 Be2Rh

Computed at

2017-06-18 10:41:01

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: agm002911684).

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 agm002911684
data_agm002911684
_cell_length_a     3.01923
_cell_length_b     3.01923
_cell_length_c     6.94273
_cell_angle_alpha  77.44138
_cell_angle_beta   77.44138
_cell_angle_gamma  90.00000
_cell_volume       60.22170
_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
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.38556 0.38556 0.22887 1.00000
  Rh2 Rh 0.61444 0.61444 0.77113 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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