Navigation

HEAS Data Platform · Materials Science Database

Nd2BeRh3

Alexandria ALEX

Alex-ID: agm005694268 · Space group: R-3m (#166)

Basic Information

Formula
Nd2BeRh3
Alex-ID
agm005694268
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.00
ų
Cell a
5.0751
Å
Cell b
5.0751
Å
Cell c
5.0751
Å
α angle
67.38
°
β angle
67.38
°
γ angle
67.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2BeRh3
Nd
2.00 · 33.3%
Be
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.6262
eV/atom
Corrected total energy
-39.0824
eV
Raw total energy
-39.0824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Nd3Be2Rh5 NdRh

Computed at

2023-08-07 05:46:26.521944

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: agm005694268).

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 agm005694268
data_agm005694268
_cell_length_a     5.07505
_cell_length_b     5.07505
_cell_length_c     5.07505
_cell_angle_alpha  67.38316
_cell_angle_beta   67.38316
_cell_angle_gamma  67.38316
_cell_volume       106.99968
_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
  Nd1 Nd 0.36946 0.36946 0.36946 1.00000
  Nd2 Nd 0.63054 0.63054 0.63054 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
Get direct link