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ErBeRh

Alexandria ALEX

Alex-ID: agm005691806 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ErBeRh
Alex-ID
agm005691806
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
95.26
ų
Cell a
4.9636
Å
Cell b
5.0824
Å
Cell c
5.0824
Å
α angle
66.09
°
β angle
60.77
°
γ angle
60.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErBeRh
Er
2.00 · 33.3%
Be
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.5757
eV/atom
Corrected total energy
-34.7353
eV
Raw total energy
-34.7353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
2.9817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Er2BeRh2 ErBe13 Be5Rh

Computed at

2023-06-16 22:08:16.563849

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: agm005691806).

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 agm005691806
data_agm005691806
_cell_length_a     4.96362
_cell_length_b     5.08235
_cell_length_c     5.08235
_cell_angle_alpha  66.08530
_cell_angle_beta   60.76982
_cell_angle_gamma  60.76981
_cell_volume       95.26483
_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
  Er1 Er 0.87667 0.37333 0.37333 1.00000
  Er2 Er 0.12333 0.62667 0.62667 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
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