Navigation

HEAS Data Platform · Materials Science Database

Er3Be2Rh3

Alexandria ALEX

Alex-ID: agm009736022 · Space group: Cmcm (#63)

Basic Information

Formula
Er3Be2Rh3
Alex-ID
agm009736022
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
282.60
ų
Cell a
5.5121
Å
Cell b
5.5121
Å
Cell c
13.6448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Be2Rh3
Er
6.00 · 37.5%
Be
4.00 · 25.0%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.7230
eV/atom
Corrected total energy
-97.9583
eV
Raw total energy
-97.9583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
7.2093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

Er2BeRh2 ErBe13 Be5Rh

Computed at

2024-03-23 11:40:14.769379

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: agm009736022).

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 agm009736022
data_agm009736022
_cell_length_a     5.51214
_cell_length_b     5.51214
_cell_length_c     13.64479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.02626
_cell_volume       282.60336
_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 0.08191 0.91809 0.89110 1.00000
  Er2 Er 0.91809 0.08191 0.39110 1.00000
  Er3 Er 0.08191 0.91809 0.60890 1.00000
  Er4 Er 0.91809 0.08191 0.10890 1.00000
  Er5 Er 0.36632 0.63368 0.75000 1.00000
  Er6 Er 0.63368 0.36632 0.25000 1.00000
  Be1 Be 0.21130 0.78870 0.40366 1.00000
  Be2 Be 0.78870 0.21130 0.90366 1.00000
  Be3 Be 0.21130 0.78870 0.09634 1.00000
  Be4 Be 0.78870 0.21130 0.59634 1.00000
  Rh1 Rh 0.35779 0.64221 0.96318 1.00000
  Rh2 Rh 0.64221 0.35779 0.46318 1.00000
  Rh3 Rh 0.35779 0.64221 0.53682 1.00000
  Rh4 Rh 0.64221 0.35779 0.03682 1.00000
  Rh5 Rh 0.67243 0.32757 0.75000 1.00000
  Rh6 Rh 0.32757 0.67243 0.25000 1.00000
Get direct link