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Ce4ScGe3

Alexandria ALEX

Alex-ID: agm012437239 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce4ScGe3
Alex-ID
agm012437239
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
382.54
ų
Cell a
8.6121
Å
Cell b
8.6121
Å
Cell c
8.6121
Å
α angle
96.56
°
β angle
96.56
°
γ angle
140.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ScGe3
Ce
8.00 · 50.0%
Sc
2.00 · 12.5%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6852
eV/atom
Corrected total energy
-98.8008
eV
Raw total energy
-98.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
38.3051
Total magnetisation
7.1771
μB

Additional Information

Prototype ID

AB3C4_1160_spg72

Decomposition

Ce4ScGe3

Computed at

2024-12-09 15:43:55

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: agm012437239).

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 agm012437239
data_agm012437239
_cell_length_a     8.61209
_cell_length_b     8.61209
_cell_length_c     8.61209
_cell_angle_alpha  96.56358
_cell_angle_beta   96.56358
_cell_angle_gamma  140.47876
_cell_volume       382.53740
_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 0.72760 0.40321 0.13081 1.00000
  Ce2 Ce 0.27240 0.59679 0.86919 1.00000
  Ce3 Ce 0.59679 0.72760 0.32439 1.00000
  Ce4 Ce 0.22760 0.09679 0.32439 1.00000
  Ce5 Ce 0.40321 0.27240 0.67561 1.00000
  Ce6 Ce 0.77240 0.90321 0.67561 1.00000
  Ce7 Ce 0.09679 0.77240 0.86919 1.00000
  Ce8 Ce 0.90321 0.22760 0.13081 1.00000
  Sc1 Sc 0.75000 0.25000 0.50000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.25000 0.25000 0.00000 1.00000
  Ge2 Ge 0.75000 0.75000 0.00000 1.00000
  Ge3 Ge 0.14866 0.35134 0.50000 1.00000
  Ge4 Ge 0.85134 0.64866 0.50000 1.00000
  Ge5 Ge 0.64866 0.14866 0.79733 1.00000
  Ge6 Ge 0.35134 0.85134 0.20267 1.00000
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