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Ce(NdGe)2

Alexandria ALEX

Alex-ID: agm003390455 · Space group: C2/m (#12)

Basic Information

Formula
Ce(NdGe)2
Alex-ID
agm003390455
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.43
ų
Cell a
4.4600
Å
Cell b
6.6469
Å
Cell c
9.9547
Å
α angle
78.47
°
β angle
77.06
°
γ angle
70.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(NdGe)2
Ce
2.00 · 20.0%
Nd
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-0.6073
eV/atom
Corrected total energy
-55.4994
eV
Raw total energy
-55.4994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
14.9364
Total magnetisation
1.6574
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

Nd4Ge3 CeNdGe Ce4Ge3

Computed at

2022-02-10 14:27:59.045128

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: agm003390455).

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 agm003390455
data_agm003390455
_cell_length_a     4.46000
_cell_length_b     6.64686
_cell_length_c     9.95469
_cell_angle_alpha  78.46955
_cell_angle_beta   77.05504
_cell_angle_gamma  70.39726
_cell_volume       268.42553
_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
  Ce1 Ce 0.78515 0.06871 0.36099 1.00000
  Ce2 Ce 0.21485 0.93129 0.63901 1.00000
  Nd1 Nd 0.31696 0.27098 0.09510 1.00000
  Nd2 Nd 0.48930 0.33767 0.68374 1.00000
  Nd3 Nd 0.68304 0.72902 0.90490 1.00000
  Nd4 Nd 0.51070 0.66233 0.31626 1.00000
  Ge1 Ge 0.96811 0.16504 0.89873 1.00000
  Ge2 Ge 0.11568 0.33814 0.43049 1.00000
  Ge3 Ge 0.03189 0.83496 0.10127 1.00000
  Ge4 Ge 0.88432 0.66186 0.56951 1.00000
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