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Ce4Si3Mo

Alexandria ALEX

Alex-ID: agm017011060 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce4Si3Mo
Alex-ID
agm017011060
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
344.31
ų
Cell a
11.2126
Å
Cell b
8.3894
Å
Cell c
8.3870
Å
α angle
83.88
°
β angle
48.07
°
γ angle
48.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Si3Mo
Ce
8.00 · 50.0%
Si
6.00 · 37.5%
Mo
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5695
eV/atom
Corrected total energy
-110.7832
eV
Raw total energy
-110.7832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
31.0374
Total magnetisation
4.9033
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Ce4Si3Mo

Computed at

2025-01-07 01:27:52

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: agm017011060).

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 agm017011060
data_agm017011060
_cell_length_a     11.21264
_cell_length_b     8.38940
_cell_length_c     8.38698
_cell_angle_alpha  83.88101
_cell_angle_beta   48.06868
_cell_angle_gamma  48.05031
_cell_volume       344.30993
_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 0.59326 0.77144 0.22856 1.00000
  Ce2 Ce 0.40674 0.22856 0.77144 1.00000
  Ce3 Ce 0.27144 0.90670 0.09330 1.00000
  Ce4 Ce 0.90670 0.27144 0.72856 1.00000
  Ce5 Ce 0.72856 0.09330 0.90670 1.00000
  Ce6 Ce 0.09330 0.72856 0.27144 1.00000
  Ce7 Ce 0.22856 0.40674 0.59326 1.00000
  Ce8 Ce 0.77144 0.59326 0.40674 1.00000
  Si1 Si 0.25000 0.25000 0.25000 1.00000
  Si2 Si 0.75000 0.75000 0.75000 1.00000
  Si3 Si 0.64080 0.35920 0.64080 1.00000
  Si4 Si 0.35920 0.64080 0.35920 1.00000
  Si5 Si 0.85911 0.85911 0.14089 1.00000
  Si6 Si 0.14089 0.14089 0.85911 1.00000
  Mo1 Mo 0.24975 0.75025 0.75025 1.00000
  Mo2 Mo 0.75025 0.24975 0.24975 1.00000
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