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Nd2BRh2

Alexandria ALEX

Alex-ID: agm003400550 · Space group: Ibam (#72)

Basic Information

Formula
Nd2BRh2
Alex-ID
agm003400550
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
208.74
ų
Cell a
7.1547
Å
Cell b
7.1547
Å
Cell c
6.0416
Å
α angle
65.08
°
β angle
65.08
°
γ angle
49.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2BRh2
Nd
4.00 · 40.0%
B
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.5493
eV/atom
Corrected total energy
-67.3435
eV
Raw total energy
-67.3435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
4.3428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Nd2B4Rh5 NdB4 NdRh

Computed at

2022-02-09 19:40:21.016092

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: agm003400550).

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 agm003400550
data_agm003400550
_cell_length_a     7.15474
_cell_length_b     7.15474
_cell_length_c     6.04160
_cell_angle_alpha  65.07590
_cell_angle_beta   65.07590
_cell_angle_gamma  49.64846
_cell_volume       208.74436
_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 0.53685 0.18124 0.14097 1.00000
  Nd2 Nd 0.81876 0.46315 0.35903 1.00000
  Nd3 Nd 0.46315 0.81876 0.85903 1.00000
  Nd4 Nd 0.18124 0.53685 0.64097 1.00000
  B1 B 0.00001 0.99999 0.25000 1.00000
  B2 B 0.99999 0.00001 0.75000 1.00000
  Rh1 Rh 0.73784 0.06383 0.59898 1.00000
  Rh2 Rh 0.93617 0.26216 0.90102 1.00000
  Rh3 Rh 0.26216 0.93617 0.40102 1.00000
  Rh4 Rh 0.06383 0.73784 0.09898 1.00000
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