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Nd8Ge3IrBr4

Alexandria ALEX

Alex-ID: agm004710751 · Space group: R-3m (#166)

Basic Information

Formula
Nd8Ge3IrBr4
Alex-ID
agm004710751
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
470.01
ų
Cell a
8.6135
Å
Cell b
8.8458
Å
Cell c
8.6138
Å
α angle
119.14
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ge3IrBr4
Nd
8.00 · 50.0%
Ge
3.00 · 18.8%
Ir
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-1.1055
eV/atom
Corrected total energy
-85.2712
eV
Raw total energy
-85.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd7Ir3 Nd3GeBr3 Nd4Ge3 Nd5Ir3

Computed at

2023-02-03 17:39:49.803536

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: agm004710751).

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 agm004710751
data_agm004710751
_cell_length_a     8.61349
_cell_length_b     8.84576
_cell_length_c     8.61376
_cell_angle_alpha  119.14250
_cell_angle_beta   119.99896
_cell_angle_gamma  90.00000
_cell_volume       470.01085
_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 0.23001 0.70773 0.97775 1.00000
  Nd2 Nd 0.23012 0.70783 0.46024 1.00000
  Nd3 Nd 0.26106 0.28321 0.52212 1.00000
  Nd4 Nd 0.74774 0.70773 0.97775 1.00000
  Nd5 Nd 0.25226 0.29227 0.02225 1.00000
  Nd6 Nd 0.73894 0.71679 0.47788 1.00000
  Nd7 Nd 0.76988 0.29217 0.53976 1.00000
  Nd8 Nd 0.76999 0.29227 0.02225 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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