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Ce11(Ni2Ge3)2

Alexandria ALEX

Alex-ID: agm005249773 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce11(Ni2Ge3)2
Alex-ID
agm005249773
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.95
ų
Cell a
9.1564
Å
Cell b
9.1564
Å
Cell c
13.7090
Å
α angle
72.35
°
β angle
72.35
°
γ angle
26.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce11(Ni2Ge3)2
Ce
11.00 · 52.4%
Ni
4.00 · 19.0%
Ge
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.6042
eV/atom
Corrected total energy
-128.8000
eV
Raw total energy
-128.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
47.0421
Total magnetisation
9.3197
μB

Additional Information

Prototype ID

A4B6C11_1_spg12

Decomposition

Ce3NiGe2 CeNi Ce2Ge

Computed at

2023-05-08 21:38:15.154419

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: agm005249773).

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 agm005249773
data_agm005249773
_cell_length_a     9.15640
_cell_length_b     9.15640
_cell_length_c     13.70898
_cell_angle_alpha  72.34770
_cell_angle_beta   72.34770
_cell_angle_gamma  26.83300
_cell_volume       492.95426
_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 0.90382 0.90382 0.28103 1.00000
  Ce2 Ce 0.09618 0.09618 0.71897 1.00000
  Ce3 Ce 0.55261 0.55261 0.37014 1.00000
  Ce4 Ce 0.44739 0.44739 0.62986 1.00000
  Ce5 Ce 0.78365 0.78365 0.59893 1.00000
  Ce6 Ce 0.21635 0.21635 0.40107 1.00000
  Ce7 Ce 0.85508 0.85508 0.84786 1.00000
  Ce8 Ce 0.14492 0.14492 0.15214 1.00000
  Ce9 Ce 0.34732 0.34732 0.08751 1.00000
  Ce10 Ce 0.65268 0.65268 0.91249 1.00000
  Ce11 Ce 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.94091 0.94091 0.47351 1.00000
  Ni2 Ni 0.05909 0.05909 0.52649 1.00000
  Ni3 Ni 0.75446 0.75446 0.04809 1.00000
  Ni4 Ni 0.24554 0.24554 0.95191 1.00000
  Ge1 Ge 0.73880 0.73880 0.23546 1.00000
  Ge2 Ge 0.26120 0.26120 0.76454 1.00000
  Ge3 Ge 0.62743 0.62743 0.55088 1.00000
  Ge4 Ge 0.37257 0.37257 0.44912 1.00000
  Ge5 Ge 0.51727 0.51727 0.14950 1.00000
  Ge6 Ge 0.48273 0.48273 0.85050 1.00000
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