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NdReBr

Alexandria ALEX

Alex-ID: agm005662270 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NdReBr
Alex-ID
agm005662270
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.50
ų
Cell a
4.1753
Å
Cell b
4.1753
Å
Cell c
12.0665
Å
α angle
80.04
°
β angle
80.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdReBr
Nd
2.00 · 33.3%
Re
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.8538
eV/atom
Corrected total energy
-42.9095
eV
Raw total energy
-42.9095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.4735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Nd2Br5 Nd2Re2Br Re

Computed at

2023-06-17 01:18:07.933072

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: agm005662270).

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 agm005662270
data_agm005662270
_cell_length_a     4.17530
_cell_length_b     4.17530
_cell_length_c     12.06655
_cell_angle_alpha  80.03709
_cell_angle_beta   80.03710
_cell_angle_gamma  60.00000
_cell_volume       178.50246
_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 0.43675 0.43675 0.68976 1.00000
  Nd2 Nd 0.56325 0.56325 0.31024 1.00000
  Re1 Re 0.16068 0.16068 0.51797 1.00000
  Re2 Re 0.83932 0.83932 0.48203 1.00000
  Br1 Br 0.71651 0.71651 0.85046 1.00000
  Br2 Br 0.28349 0.28349 0.14954 1.00000
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