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Nd6Ir2SeBr3

Alexandria ALEX

Alex-ID: agm004596629 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Ir2SeBr3
Alex-ID
agm004596629
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.42
ų
Cell a
7.3772
Å
Cell b
7.3772
Å
Cell c
7.9891
Å
α angle
98.84
°
β angle
98.84
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ir2SeBr3
Nd
6.00 · 50.0%
Ir
2.00 · 16.7%
Se
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.2354
eV/atom
Corrected total energy
-69.6909
eV
Raw total energy
-69.6909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Nd7Ir3 Nd2IrBr Nd8IrSe7 Nd3IrBr3

Computed at

2022-06-29 15:13:27.738780

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: agm004596629).

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 agm004596629
data_agm004596629
_cell_length_a     7.37720
_cell_length_b     7.37720
_cell_length_c     7.98911
_cell_angle_alpha  98.83993
_cell_angle_beta   98.83993
_cell_angle_gamma  119.97461
_cell_volume       358.42112
_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 0.93240 0.57597 0.79956 1.00000
  Nd2 Nd 0.70982 0.70982 0.19920 1.00000
  Nd3 Nd 0.06760 0.42403 0.20044 1.00000
  Nd4 Nd 0.57597 0.93240 0.79956 1.00000
  Nd5 Nd 0.29018 0.29018 0.80080 1.00000
  Nd6 Nd 0.42403 0.06760 0.20044 1.00000
  Ir1 Ir 0.33281 0.66719 0.00000 1.00000
  Ir2 Ir 0.66719 0.33281 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16145 0.83855 0.50000 1.00000
  Br2 Br 0.83855 0.16145 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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