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Nd2Be4Rh5

Alexandria ALEX

Alex-ID: agm005667447 · Space group: Fmmm (#69)

Basic Information

Formula
Nd2Be4Rh5
Alex-ID
agm005667447
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
169.69
ų
Cell a
5.7413
Å
Cell b
5.5825
Å
Cell c
6.8080
Å
α angle
77.48
°
β angle
65.06
°
γ angle
59.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Be4Rh5
Nd
2.00 · 18.2%
Be
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.6346
eV/atom
Corrected total energy
-68.1878
eV
Raw total energy
-68.1878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Nd3Be2Rh5 Be5Rh3 NdBe2Rh3

Computed at

2023-06-21 10:08:15.209656

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: agm005667447).

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 agm005667447
data_agm005667447
_cell_length_a     5.74128
_cell_length_b     5.58247
_cell_length_c     6.80798
_cell_angle_alpha  77.47726
_cell_angle_beta   65.06065
_cell_angle_gamma  59.05438
_cell_volume       169.69004
_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 0.86268 0.00000 0.27464 1.00000
  Nd2 Nd 0.13732 1.00000 0.72536 1.00000
  Be1 Be 0.46470 0.32726 0.74333 1.00000
  Be2 Be 0.53530 0.67274 0.25667 1.00000
  Be3 Be 0.20803 0.32726 0.25667 1.00000
  Be4 Be 0.79197 0.67274 0.74333 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.25000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
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