Navigation

HEAS Data Platform · Materials Science Database

Nd2GeCl

Alexandria ALEX

Alex-ID: agm005663397 · Space group: I4_1/amd (#141)

Basic Information

Formula
Nd2GeCl
Alex-ID
agm005663397
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
213.59
ų
Cell a
5.9337
Å
Cell b
5.9337
Å
Cell c
7.3775
Å
α angle
66.27
°
β angle
66.27
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GeCl
Nd
4.00 · 50.0%
Ge
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.4149
eV/atom
Corrected total energy
-42.1511
eV
Raw total energy
-42.1511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
3.1337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Nd4Ge3 Nd3GeCl3 Nd

Computed at

2023-07-11 22:01:37.505447

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: agm005663397).

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 agm005663397
data_agm005663397
_cell_length_a     5.93371
_cell_length_b     5.93371
_cell_length_c     7.37754
_cell_angle_alpha  66.26889
_cell_angle_beta   66.26887
_cell_angle_gamma  89.99104
_cell_volume       213.58867
_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 0.13318 0.88298 0.73359 1.00000
  Nd2 Nd 0.86682 0.11702 0.26641 1.00000
  Nd3 Nd 0.61702 0.36682 0.76641 1.00000
  Nd4 Nd 0.38298 0.63318 0.23359 1.00000
  Ge1 Ge 0.62492 0.87508 0.75000 1.00000
  Ge2 Ge 0.37508 0.12492 0.25000 1.00000
  Cl1 Cl 0.12525 0.37475 0.75000 1.00000
  Cl2 Cl 0.87475 0.62525 0.25000 1.00000
Get direct link