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NdB5Rh7

Alexandria ALEX

Alex-ID: agm003679537 · Space group: Imm2 (#44)

Basic Information

Formula
NdB5Rh7
Alex-ID
agm003679537
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
161.81
ų
Cell a
4.9798
Å
Cell b
6.2283
Å
Cell c
6.2283
Å
α angle
84.57
°
β angle
66.44
°
γ angle
66.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdB5Rh7
Nd
1.00 · 7.7%
B
5.00 · 38.5%
Rh
7.00 · 53.8%

Energy & Stability

Energy above hull
0.3734
eV/atom
Formation energy
-0.1632
eV/atom
Corrected total energy
-91.7415
eV
Raw total energy
-91.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1663
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C7_34_spg44

Decomposition

B4Rh5 Nd2(B2Rh3)3

Computed at

2022-04-10 06:01:23.670834

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: agm003679537).

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 agm003679537
data_agm003679537
_cell_length_a     4.97977
_cell_length_b     6.22831
_cell_length_c     6.22831
_cell_angle_alpha  84.56906
_cell_angle_beta   66.43629
_cell_angle_gamma  66.43629
_cell_volume       161.81330
_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 0.00663 0.99337 0.99337 1.00000
  B1 B 0.45184 0.99370 0.46700 1.00000
  B2 B 0.08745 0.99370 0.46700 1.00000
  B3 B 0.45184 0.46700 0.99370 1.00000
  B4 B 0.08745 0.46700 0.99370 1.00000
  B5 B 0.71008 0.78992 0.78992 1.00000
  Rh1 Rh 0.67101 0.32899 0.32899 1.00000
  Rh2 Rh 0.34191 0.65809 0.65809 1.00000
  Rh3 Rh 0.91646 0.42065 0.74644 1.00000
  Rh4 Rh 0.91646 0.74644 0.42065 1.00000
  Rh5 Rh 0.24316 0.25684 0.25684 1.00000
  Rh6 Rh 0.55785 0.73482 0.14948 1.00000
  Rh7 Rh 0.55785 0.14948 0.73482 1.00000
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