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NdBe3Rh2

Alexandria ALEX

Alex-ID: agm017379723 · Space group: Cmcm (#63)

Basic Information

Formula
NdBe3Rh2
Alex-ID
agm017379723
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.41
ų
Cell a
5.6726
Å
Cell b
5.6726
Å
Cell c
5.5749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBe3Rh2
Nd
2.00 · 16.7%
Be
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.5384
eV/atom
Corrected total energy
-67.7686
eV
Raw total energy
-67.7686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

Be5Rh Nd5Rh3 Be2Rh

Computed at

2025-04-15 04:15:11

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: agm017379723).

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 agm017379723
data_agm017379723
_cell_length_a     5.67260
_cell_length_b     5.67260
_cell_length_c     5.57492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04138
_cell_volume       172.40670
_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 0.32992 0.32992 0.25000 1.00000
  Nd2 Nd 0.67008 0.67008 0.75000 1.00000
  Be1 Be 0.09451 0.46992 0.75000 1.00000
  Be2 Be 0.46992 0.09451 0.75000 1.00000
  Be3 Be 0.90549 0.53008 0.25000 1.00000
  Be4 Be 0.08884 0.08884 0.75000 1.00000
  Be5 Be 0.91116 0.91116 0.25000 1.00000
  Be6 Be 0.53008 0.90549 0.25000 1.00000
  Rh1 Rh 0.19510 0.80490 0.50000 1.00000
  Rh2 Rh 0.19510 0.80490 0.00000 1.00000
  Rh3 Rh 0.80490 0.19510 0.00000 1.00000
  Rh4 Rh 0.80490 0.19510 0.50000 1.00000
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