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Nd3(B3Rh4)2

Alexandria ALEX

Alex-ID: agm008197872 · Space group: Fmmm (#69)

Basic Information

Formula
Nd3(B3Rh4)2
Alex-ID
agm008197872
Elements
3
Sites
17
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
238.01
ų
Cell a
10.0042
Å
Cell b
9.1341
Å
Cell c
5.6584
Å
α angle
81.45
°
β angle
64.54
°
γ angle
34.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(B3Rh4)2
Nd
3.00 · 17.6%
B
6.00 · 35.3%
Rh
8.00 · 47.1%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.6672
eV/atom
Corrected total energy
-124.5362
eV
Raw total energy
-124.5362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4928
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B6C8_0_spg69

Decomposition

NdBRh3 Nd2B4Rh5 Nd2(B2Rh3)3

Computed at

2024-12-30 22:26:34

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: agm008197872).

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 agm008197872
data_agm008197872
_cell_length_a     10.00418
_cell_length_b     9.13412
_cell_length_c     5.65836
_cell_angle_alpha  81.45138
_cell_angle_beta   64.54015
_cell_angle_gamma  34.00847
_cell_volume       238.00592
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.31682 0.31682 0.68318 1.00000
  Nd3 Nd 0.68318 0.68318 0.31682 1.00000
  B1 B 0.98590 0.66981 0.33019 1.00000
  B2 B 0.01410 0.33019 0.66981 1.00000
  B3 B 0.33019 0.01410 0.98590 1.00000
  B4 B 0.16739 0.83261 0.16739 1.00000
  B5 B 0.66981 0.98590 0.01410 1.00000
  B6 B 0.83261 0.16739 0.83261 1.00000
  Rh1 Rh 0.08695 0.08695 0.91305 1.00000
  Rh2 Rh 0.41459 0.41459 0.08541 1.00000
  Rh3 Rh 0.91459 0.91459 0.58541 1.00000
  Rh4 Rh 0.08541 0.08541 0.41459 1.00000
  Rh5 Rh 0.91305 0.91305 0.08695 1.00000
  Rh6 Rh 0.75000 0.75000 0.75000 1.00000
  Rh7 Rh 0.58541 0.58541 0.91459 1.00000
  Rh8 Rh 0.25000 0.25000 0.25000 1.00000
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