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Nd6As3Se2Br

Alexandria ALEX

Alex-ID: agm004596648 · Space group: C2/m (#12)

Basic Information

Formula
Nd6As3Se2Br
Alex-ID
agm004596648
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.62
ų
Cell a
4.2510
Å
Cell b
8.5935
Å
Cell c
9.5929
Å
α angle
103.62
°
β angle
102.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6As3Se2Br
Nd
6.00 · 50.0%
As
3.00 · 25.0%
Se
2.00 · 16.7%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.6311
eV/atom
Corrected total energy
-70.8095
eV
Raw total energy
-70.8095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
4.6547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2AsSe Nd3As2Se Nd2AsBr2 Nd

Computed at

2022-06-26 07:21:09.284010

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: agm004596648).

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 agm004596648
data_agm004596648
_cell_length_a     4.25099
_cell_length_b     8.59352
_cell_length_c     9.59291
_cell_angle_alpha  103.61675
_cell_angle_beta   102.80121
_cell_angle_gamma  90.00000
_cell_volume       331.61940
_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 0.32351 0.91892 0.64703 1.00000
  Nd2 Nd 0.66526 0.58988 0.33052 1.00000
  Nd3 Nd 0.67649 0.08108 0.35297 1.00000
  Nd4 Nd 0.99798 0.27282 0.99596 1.00000
  Nd5 Nd 0.00202 0.72718 0.00404 1.00000
  Nd6 Nd 0.33474 0.41012 0.66948 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83639 0.16641 0.67278 1.00000
  As3 As 0.16361 0.83359 0.32722 1.00000
  Se1 Se 0.83470 0.66988 0.66940 1.00000
  Se2 Se 0.16530 0.33012 0.33060 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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