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Ce(SmGe)3

Alexandria ALEX

Alex-ID: agm003546196 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Ce(SmGe)3
Alex-ID
agm003546196
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
413.85
ų
Cell a
5.8595
Å
Cell b
9.0308
Å
Cell c
9.0308
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SmGe)3
Ce
2.00 · 14.3%
Sm
6.00 · 42.9%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2465
eV/atom
Formation energy
-0.5529
eV/atom
Corrected total energy
-75.6535
eV
Raw total energy
-75.6535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
16.2341
Total magnetisation
1.4960
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Ce4Ge3 Sm4Ge3

Computed at

2022-03-24 17:06:53.858574

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: agm003546196).

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 agm003546196
data_agm003546196
_cell_length_a     5.85950
_cell_length_b     9.03084
_cell_length_c     9.03084
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.85487
_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 0.25000 0.66667 0.33333 1.00000
  Ce2 Ce 0.75000 0.33333 0.66667 1.00000
  Sm1 Sm 0.75000 0.69654 0.67783 1.00000
  Sm2 Sm 0.75000 0.32217 0.01870 1.00000
  Sm3 Sm 0.75000 0.98130 0.30346 1.00000
  Sm4 Sm 0.25000 0.30346 0.32217 1.00000
  Sm5 Sm 0.25000 0.67783 0.98130 1.00000
  Sm6 Sm 0.25000 0.01870 0.69654 1.00000
  Ge1 Ge 0.25000 0.64687 0.65048 1.00000
  Ge2 Ge 0.25000 0.34952 0.99639 1.00000
  Ge3 Ge 0.25000 0.00361 0.35313 1.00000
  Ge4 Ge 0.75000 0.35313 0.34952 1.00000
  Ge5 Ge 0.75000 0.65048 0.00361 1.00000
  Ge6 Ge 0.75000 0.99639 0.64687 1.00000
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