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LaCe3(NiGe)4

Alexandria ALEX

Alex-ID: agm020906732 · Space group: Pm (#6)

Basic Information

Formula
LaCe3(NiGe)4
Alex-ID
agm020906732
Elements
4
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
230.34
ų
Cell a
7.2385
Å
Cell b
4.3276
Å
Cell c
7.3531
Å
α angle
90.00
°
β angle
90.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3(NiGe)4
La
1.00 · 8.3%
Ce
3.00 · 25.0%
Ni
4.00 · 33.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.7302
eV/atom
Corrected total energy
-73.0969
eV
Raw total energy
-73.0969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4_28_spg6

Decomposition

LaNiGe CeNiGe

Computed at

2025-02-25 05:19:10

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: agm020906732).

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 agm020906732
data_agm020906732
_cell_length_a     7.23849
_cell_length_b     4.32764
_cell_length_c     7.35309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.22042
_cell_angle_gamma  90.00000
_cell_volume       230.33858
_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
  La1 La 0.21278 0.00000 0.50776 1.00000
  Ce1 Ce 0.28693 0.00000 0.00793 1.00000
  Ce2 Ce 0.78191 0.50000 0.48367 1.00000
  Ce3 Ce 0.71180 0.50000 0.98365 1.00000
  Ni1 Ni 0.58492 0.00000 0.30344 1.00000
  Ni2 Ni 0.91590 0.00000 0.81349 1.00000
  Ni3 Ni 0.42841 0.50000 0.73530 1.00000
  Ni4 Ni 0.07546 0.50000 0.20568 1.00000
  Ge1 Ge 0.90796 0.00000 0.19112 1.00000
  Ge2 Ge 0.59375 0.00000 0.69332 1.00000
  Ge3 Ge 0.08629 0.50000 0.80083 1.00000
  Ge4 Ge 0.41390 0.50000 0.27379 1.00000
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