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Nd6IrOs2Br3

Alexandria ALEX

Alex-ID: agm004597396 · Space group: C2/m (#12)

Basic Information

Formula
Nd6IrOs2Br3
Alex-ID
agm004597396
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.97
ų
Cell a
7.1707
Å
Cell b
7.1707
Å
Cell c
8.1731
Å
α angle
98.42
°
β angle
98.42
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6IrOs2Br3
Nd
6.00 · 50.0%
Ir
1.00 · 8.3%
Os
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.7853
eV/atom
Corrected total energy
-74.3972
eV
Raw total energy
-74.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Nd7Ir3 Nd2Os2Br Nd5Os2 Nd3IrBr3

Computed at

2022-06-26 11:24:34.381327

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: agm004597396).

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 agm004597396
data_agm004597396
_cell_length_a     7.17074
_cell_length_b     7.17074
_cell_length_c     8.17312
_cell_angle_alpha  98.41835
_cell_angle_beta   98.41835
_cell_angle_gamma  120.00709
_cell_volume       347.97482
_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 0.93447 0.59685 0.80344 1.00000
  Nd2 Nd 0.72783 0.72783 0.19651 1.00000
  Nd3 Nd 0.06553 0.40315 0.19656 1.00000
  Nd4 Nd 0.59685 0.93447 0.80344 1.00000
  Nd5 Nd 0.27217 0.27217 0.80349 1.00000
  Nd6 Nd 0.40315 0.06553 0.19656 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.33342 0.66658 0.00000 1.00000
  Os2 Os 0.66658 0.33342 0.00000 1.00000
  Br1 Br 0.16826 0.83174 0.50000 1.00000
  Br2 Br 0.83174 0.16826 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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