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Nd2Se2Br

Alexandria ALEX

Alex-ID: agm005962332 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2Se2Br
Alex-ID
agm005962332
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
290.64
ų
Cell a
4.9481
Å
Cell b
8.4279
Å
Cell c
7.2914
Å
α angle
89.95
°
β angle
90.00
°
γ angle
72.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Se2Br
Nd
4.00 · 40.0%
Se
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
-1.6783
eV/atom
Corrected total energy
-53.1805
eV
Raw total energy
-53.1805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1849_spg65

Decomposition

Nd5Se6 NdBr3

Computed at

2023-08-04 09:17:36.854036

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: agm005962332).

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 agm005962332
data_agm005962332
_cell_length_a     4.94807
_cell_length_b     8.42790
_cell_length_c     7.29138
_cell_angle_alpha  89.94947
_cell_angle_beta   90.00010
_cell_angle_gamma  72.90891
_cell_volume       290.63609
_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 0.15928 0.68127 0.99980 1.00000
  Nd2 Nd 0.84068 0.31874 0.50020 1.00000
  Nd3 Nd 0.84072 0.31873 0.00020 1.00000
  Nd4 Nd 0.15932 0.68126 0.49980 1.00000
  Se1 Se 0.32024 0.36014 0.25045 1.00000
  Se2 Se 0.68025 0.63986 0.24958 1.00000
  Se3 Se 0.67976 0.63986 0.74955 1.00000
  Se4 Se 0.31975 0.36014 0.75042 1.00000
  Br1 Br 0.00216 1.00000 0.25002 1.00000
  Br2 Br 0.99784 0.00000 0.74998 1.00000
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