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Nd8CoIr3Cl4

Alexandria ALEX

Alex-ID: agm004735682 · Space group: R-3m (#166)

Basic Information

Formula
Nd8CoIr3Cl4
Alex-ID
agm004735682
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
438.21
ų
Cell a
8.1924
Å
Cell b
8.9019
Å
Cell c
8.1912
Å
α angle
117.40
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8CoIr3Cl4
Nd
8.00 · 50.0%
Co
1.00 · 6.3%
Ir
3.00 · 18.8%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-1.2391
eV/atom
Corrected total energy
-96.7273
eV
Raw total energy
-96.7273
eV

Electronic Structure

Indirect band gap
0.0293
eV
Direct band gap
0.0293
eV
DOS at Fermi level
5.3236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd7Ir3 Nd2Co2Cl Nd3IrCl3 Nd5Ir3

Computed at

2023-02-03 09:19:23.358932

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: agm004735682).

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 agm004735682
data_agm004735682
_cell_length_a     8.19237
_cell_length_b     8.90185
_cell_length_c     8.19120
_cell_angle_alpha  117.40023
_cell_angle_beta   120.00473
_cell_angle_gamma  90.00000
_cell_volume       438.21344
_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 0.22981 0.70173 0.97201 1.00000
  Nd2 Nd 0.22994 0.70181 0.45988 1.00000
  Nd3 Nd 0.26488 0.29470 0.52977 1.00000
  Nd4 Nd 0.74220 0.70173 0.97201 1.00000
  Nd5 Nd 0.25780 0.29827 0.02799 1.00000
  Nd6 Nd 0.73512 0.70530 0.47023 1.00000
  Nd7 Nd 0.77006 0.29819 0.54012 1.00000
  Nd8 Nd 0.77019 0.29827 0.02799 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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