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Nd6GeAs2Se3

Alexandria ALEX

Alex-ID: agm040883268 · Space group: C2/m (#12)

Basic Information

Formula
Nd6GeAs2Se3
Alex-ID
agm040883268
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.07
ų
Cell a
7.3927
Å
Cell b
7.3927
Å
Cell c
7.3995
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6GeAs2Se3
Nd
6.00 · 50.0%
Ge
1.00 · 8.3%
As
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.6357
eV/atom
Corrected total energy
-72.6511
eV
Raw total energy
-72.6511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
2.3837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nd2AsSe Nd4GeAsSe2

Computed at

2025-02-27 06:12:42

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: agm040883268).

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 agm040883268
data_agm040883268
_cell_length_a     7.39268
_cell_length_b     7.39268
_cell_length_c     7.39953
_cell_angle_alpha  80.43959
_cell_angle_beta   99.56041
_cell_angle_gamma  59.93301
_cell_volume       330.06720
_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 0.41130 0.92013 0.73972 1.00000
  Nd2 Nd 0.25188 0.74812 0.26056 1.00000
  Nd3 Nd 0.58870 0.07987 0.26028 1.00000
  Nd4 Nd 0.07987 0.58870 0.73972 1.00000
  Nd5 Nd 0.74812 0.25188 0.73944 1.00000
  Nd6 Nd 0.92013 0.41130 0.26028 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  As1 As 0.33336 0.33336 0.50000 1.00000
  As2 As 0.66664 0.66664 0.50000 1.00000
  Se1 Se 0.16700 0.16700 0.00000 1.00000
  Se2 Se 0.83300 0.83300 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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