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Ce3Si7Mo

Alexandria ALEX

Alex-ID: agm005992030 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce3Si7Mo
Alex-ID
agm005992030
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
417.46
ų
Cell a
4.0411
Å
Cell b
9.6733
Å
Cell c
10.9202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si7Mo
Ce
6.00 · 27.3%
Si
14.00 · 63.6%
Mo
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.4904
eV/atom
Corrected total energy
-143.9768
eV
Raw total energy
-143.9768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
27.3075
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB3C7_168_spg63

Decomposition

Ce2Si4Mo3 CeSi2 Si2Mo

Computed at

2023-08-12 21:55:24.373438

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: agm005992030).

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 agm005992030
data_agm005992030
_cell_length_a     4.04111
_cell_length_b     9.67325
_cell_length_c     10.92023
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  102.05677
_cell_volume       417.46293
_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 0.10725 0.21450 0.44794 1.00000
  Ce2 Ce 0.89275 0.78550 0.55206 1.00000
  Ce3 Ce 0.23862 0.47724 0.75000 1.00000
  Ce4 Ce 0.76138 0.52276 0.25000 1.00000
  Ce5 Ce 0.10725 0.21450 0.05206 1.00000
  Ce6 Ce 0.89275 0.78550 0.94794 1.00000
  Si1 Si 0.39674 0.79347 0.75000 1.00000
  Si2 Si 0.60326 0.20653 0.25000 1.00000
  Si3 Si 0.49689 0.99379 0.38684 1.00000
  Si4 Si 0.50311 0.00621 0.61316 1.00000
  Si5 Si 0.50311 0.00621 0.88684 1.00000
  Si6 Si 0.49689 0.99379 0.11316 1.00000
  Si7 Si 0.37392 0.74784 0.35427 1.00000
  Si8 Si 0.62608 0.25216 0.64573 1.00000
  Si9 Si 0.26934 0.53867 0.46159 1.00000
  Si10 Si 0.73066 0.46133 0.53841 1.00000
  Si11 Si 0.73066 0.46133 0.96159 1.00000
  Si12 Si 0.26934 0.53867 0.03841 1.00000
  Si13 Si 0.37392 0.74784 0.14573 1.00000
  Si14 Si 0.62608 0.25216 0.85427 1.00000
  Mo1 Mo 0.94815 0.89631 0.25000 1.00000
  Mo2 Mo 0.05185 0.10369 0.75000 1.00000
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