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Nd4SeBr5

Alexandria ALEX

Alex-ID: agm006063293 · Space group: C2/m (#12)

Basic Information

Formula
Nd4SeBr5
Alex-ID
agm006063293
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.50
ų
Cell a
4.1066
Å
Cell b
8.6815
Å
Cell c
9.5554
Å
α angle
103.89
°
β angle
102.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SeBr5
Nd
4.00 · 40.0%
Se
1.00 · 10.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.6333
eV/atom
Corrected total energy
-47.2772
eV
Raw total energy
-47.2772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_10_spg12

Decomposition

Nd2SeBr2 Nd NdBr2

Computed at

2023-10-18 03:32:27

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: agm006063293).

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 agm006063293
data_agm006063293
_cell_length_a     4.10659
_cell_length_b     8.68154
_cell_length_c     9.55543
_cell_angle_alpha  103.89289
_cell_angle_beta   102.40863
_cell_angle_gamma  90.00000
_cell_volume       322.49590
_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 0.65380 0.07488 0.30761 1.00000
  Nd2 Nd 0.99817 0.22479 0.99633 1.00000
  Nd3 Nd 0.34620 0.92512 0.69239 1.00000
  Nd4 Nd 0.00183 0.77521 0.00367 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.16386 0.33302 0.32772 1.00000
  Br2 Br 0.17332 0.82418 0.34665 1.00000
  Br3 Br 0.82668 0.17582 0.65335 1.00000
  Br4 Br 0.50000 0.50000 0.00000 1.00000
  Br5 Br 0.83614 0.66698 0.67228 1.00000
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