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HEAS Data Platform · Materials Science Database

Ce3(NiGe)2

Alexandria ALEX

Alex-ID: agm003312151 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ce3(NiGe)2
Alex-ID
agm003312151
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
150.31
ų
Cell a
4.2021
Å
Cell b
3.9869
Å
Cell c
9.4282
Å
α angle
102.21
°
β angle
102.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(NiGe)2
Ce
3.00 · 42.9%
Ni
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.6181
eV/atom
Corrected total energy
-42.9305
eV
Raw total energy
-42.9305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
10.7347
Total magnetisation
1.8028
μB

Additional Information

Prototype ID

A2B2C3_203_spg71

Decomposition

Ce3NiGe2 CeNiGe CeNi

Computed at

2022-02-03 19:30:21.565955

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: agm003312151).

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 agm003312151
data_agm003312151
_cell_length_a     4.20207
_cell_length_b     3.98688
_cell_length_c     9.42820
_cell_angle_alpha  102.20638
_cell_angle_beta   102.87623
_cell_angle_gamma  90.00000
_cell_volume       150.31487
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.68253 0.18253 0.36505 1.00000
  Ce3 Ce 0.31747 0.81747 0.63495 1.00000
  Ni1 Ni 0.56715 0.56715 0.13430 1.00000
  Ni2 Ni 0.43285 0.43285 0.86570 1.00000
  Ge1 Ge 0.13766 0.63766 0.27531 1.00000
  Ge2 Ge 0.86234 0.36234 0.72469 1.00000
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