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NdSmRhBr

Alexandria ALEX

Alex-ID: agm020275947 · Space group: R3m (#160)

Basic Information

Formula
NdSmRhBr
Alex-ID
agm020275947
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
114.31
ų
Cell a
4.0912
Å
Cell b
4.0912
Å
Cell c
8.2450
Å
α angle
75.39
°
β angle
104.61
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmRhBr
Nd
1.00 · 25.0%
Sm
1.00 · 25.0%
Rh
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-1.0590
eV/atom
Corrected total energy
-22.7563
eV
Raw total energy
-22.7563
eV

Electronic Structure

Indirect band gap
0.2135
eV
Direct band gap
0.5041
eV
DOS at Fermi level
0.5093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_15_spg160

Decomposition

Nd2RhBr Sm2RhBr

Computed at

2025-04-16 12:48:58

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: agm020275947).

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 agm020275947
data_agm020275947
_cell_length_a     4.09120
_cell_length_b     4.09120
_cell_length_c     8.24500
_cell_angle_alpha  75.38562
_cell_angle_beta   104.61438
_cell_angle_gamma  120.02239
_cell_volume       114.30590
_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 0.05164 0.94836 0.93644 1.00000
  Sm1 Sm 0.84956 0.15044 0.32336 1.00000
  Rh1 Rh 0.45180 0.54820 0.13328 1.00000
  Br1 Br 0.61724 0.38276 0.63725 1.00000
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