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LaCe2(AgGe)2

Alexandria ALEX

Alex-ID: agm004546151 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaCe2(AgGe)2
Alex-ID
agm004546151
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
163.21
ų
Cell a
4.5218
Å
Cell b
4.5218
Å
Cell c
9.5797
Å
α angle
76.35
°
β angle
76.35
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(AgGe)2
La
1.00 · 14.3%
Ce
2.00 · 28.6%
Ag
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-0.4382
eV/atom
Corrected total energy
-34.7996
eV
Raw total energy
-34.7996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1147
Total magnetisation
1.9173
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

La3(Ag2Ge)2 Ce5Ge4 LaAg3

Computed at

2022-06-22 03:35:54.166201

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: agm004546151).

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 agm004546151
data_agm004546151
_cell_length_a     4.52178
_cell_length_b     4.52178
_cell_length_c     9.57975
_cell_angle_alpha  76.34899
_cell_angle_beta   76.34899
_cell_angle_gamma  60.00000
_cell_volume       163.21009
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.14298 0.14298 0.57105 1.00000
  Ce2 Ce 0.85702 0.85702 0.42895 1.00000
  Ag1 Ag 0.58808 0.58808 0.23576 1.00000
  Ag2 Ag 0.41192 0.41192 0.76424 1.00000
  Ge1 Ge 0.73933 0.73933 0.78200 1.00000
  Ge2 Ge 0.26067 0.26067 0.21800 1.00000
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