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Nd6Ge2AsI3

Alexandria ALEX

Alex-ID: agm026993202 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Ge2AsI3
Alex-ID
agm026993202
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.43
ų
Cell a
10.1587
Å
Cell b
10.1587
Å
Cell c
9.1715
Å
α angle
72.69
°
β angle
107.31
°
γ angle
155.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ge2AsI3
Nd
6.00 · 50.0%
Ge
2.00 · 16.7%
As
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.1201
eV/atom
Corrected total energy
-60.6097
eV
Raw total energy
-60.6097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
6.7674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd4Ge3 Nd2AsI2 Nd3GeI3 Nd

Computed at

2025-02-07 03:12:39

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: agm026993202).

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 agm026993202
data_agm026993202
_cell_length_a     10.15871
_cell_length_b     10.15871
_cell_length_c     9.17147
_cell_angle_alpha  72.69240
_cell_angle_beta   107.30760
_cell_angle_gamma  155.25003
_cell_volume       377.42964
_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 0.34461 0.65539 0.38825 1.00000
  Nd2 Nd 0.67778 0.32222 0.05442 1.00000
  Nd3 Nd 0.65539 0.34461 0.61175 1.00000
  Nd4 Nd 0.01216 0.98784 0.72012 1.00000
  Nd5 Nd 0.98784 0.01216 0.27988 1.00000
  Nd6 Nd 0.32222 0.67778 0.94558 1.00000
  Ge1 Ge 0.83332 0.16668 0.16775 1.00000
  Ge2 Ge 0.16668 0.83332 0.83225 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83336 0.16664 0.66716 1.00000
  I3 I 0.16664 0.83336 0.33284 1.00000
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