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CeSi2Mo

Alexandria ALEX

Alex-ID: agm005759720 · Space group: Pnma (#62)

Basic Information

Formula
CeSi2Mo
Alex-ID
agm005759720
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
297.61
ų
Cell a
3.7846
Å
Cell b
7.6254
Å
Cell c
10.3128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSi2Mo
Ce
4.00 · 25.0%
Si
8.00 · 50.0%
Mo
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.5962
eV/atom
Corrected total energy
-119.9835
eV
Raw total energy
-119.9835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.8352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_469_spg62

Decomposition

Ce2Si4Mo3 CeSi2

Computed at

2023-07-13 12:21:48.574001

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: agm005759720).

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 agm005759720
data_agm005759720
_cell_length_a     3.78459
_cell_length_b     7.62535
_cell_length_c     10.31276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.61455
_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 0.75000 0.86414 0.13472 1.00000
  Ce2 Ce 0.25000 0.13586 0.86528 1.00000
  Ce3 Ce 0.75000 0.36414 0.36528 1.00000
  Ce4 Ce 0.25000 0.63586 0.63472 1.00000
  Si1 Si 0.75000 0.83747 0.81271 1.00000
  Si2 Si 0.25000 0.16253 0.18729 1.00000
  Si3 Si 0.75000 0.33747 0.68729 1.00000
  Si4 Si 0.25000 0.66253 0.31271 1.00000
  Si5 Si 0.75000 0.76954 0.43369 1.00000
  Si6 Si 0.25000 0.73046 0.93369 1.00000
  Si7 Si 0.75000 0.26954 0.06631 1.00000
  Si8 Si 0.25000 0.23046 0.56631 1.00000
  Mo1 Mo 0.25000 0.49115 0.10332 1.00000
  Mo2 Mo 0.25000 0.99115 0.39668 1.00000
  Mo3 Mo 0.75000 0.50885 0.89668 1.00000
  Mo4 Mo 0.75000 0.00885 0.60332 1.00000
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