Navigation

HEAS Data Platform · Materials Science Database

Nd3Rh2Br

Alexandria ALEX

Alex-ID: agm005802469 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3Rh2Br
Alex-ID
agm005802469
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
331.50
ų
Cell a
4.2013
Å
Cell b
8.3776
Å
Cell c
9.7294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Rh2Br
Nd
6.00 · 50.0%
Rh
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2712
eV/atom
Formation energy
-0.6720
eV/atom
Corrected total energy
-69.4504
eV
Raw total energy
-69.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
9.5533
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Nd2RhBr NdRh

Computed at

2023-08-07 06:27:47.391284

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: agm005802469).

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 agm005802469
data_agm005802469
_cell_length_a     4.20125
_cell_length_b     8.37755
_cell_length_c     9.72945
_cell_angle_alpha  89.99995
_cell_angle_beta   90.00000
_cell_angle_gamma  104.52158
_cell_volume       331.49987
_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 0.61180 0.22361 0.05594 1.00000
  Nd2 Nd 0.12061 0.24121 0.75000 1.00000
  Nd3 Nd 0.61180 0.22361 0.44405 1.00000
  Nd4 Nd 0.87939 0.75879 0.25000 1.00000
  Nd5 Nd 0.38820 0.77639 0.94406 1.00000
  Nd6 Nd 0.38820 0.77639 0.55595 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.48577 0.97155 0.25000 1.00000
  Rh4 Rh 0.51423 0.02845 0.75000 1.00000
  Br1 Br 0.22362 0.44724 0.25000 1.00000
  Br2 Br 0.77638 0.55276 0.75000 1.00000
Get direct link