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CeMgSi2Pt

Alexandria ALEX

Alex-ID: agm047646904 · Space group: I-4m2 (#119)

Basic Information

Formula
CeMgSi2Pt
Alex-ID
agm047646904
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
91.59
ų
Cell a
6.1217
Å
Cell b
6.1217
Å
Cell c
6.1217
Å
α angle
140.62
°
β angle
140.62
°
γ angle
56.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMgSi2Pt
Ce
1.00 · 20.0%
Mg
1.00 · 20.0%
Si
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8234
eV/atom
Corrected total energy
-28.5325
eV
Raw total energy
-28.5325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.1283
Total magnetisation
0.6269
μB

Additional Information

Prototype ID

ABCD2_37_spg107

Decomposition

Mg3Pt CeMgSi2 CeSi2Pt

Computed at

2025-01-02 16:54:37

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: agm047646904).

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 agm047646904
data_agm047646904
_cell_length_a     6.12168
_cell_length_b     6.12168
_cell_length_c     6.12168
_cell_angle_alpha  140.61837
_cell_angle_beta   140.61837
_cell_angle_gamma  56.91558
_cell_volume       91.59278
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.60839 0.60839 0.00000 1.00000
  Si2 Si 0.39161 0.39161 0.00000 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
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