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Ce2MgSi4Rh3

Alexandria ALEX

Alex-ID: agm034252902 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2MgSi4Rh3
Alex-ID
agm034252902
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
174.22
ų
Cell a
4.0845
Å
Cell b
4.0845
Å
Cell c
10.4430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgSi4Rh3
Ce
2.00 · 20.0%
Mg
1.00 · 10.0%
Si
4.00 · 40.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.9030
eV/atom
Corrected total energy
-66.2386
eV
Raw total energy
-66.2386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6007
Total magnetisation
0.2914
μB

Additional Information

Prototype ID

AB2C3D4_8_spg115

Decomposition

Ce2Si3Rh Mg2SiRh Ce(SiRh)2

Computed at

2024-12-05 11:07:46

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: agm034252902).

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 agm034252902
data_agm034252902
_cell_length_a     4.08450
_cell_length_b     4.08450
_cell_length_c     10.44303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.22278
_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 0.50000 0.00000 0.24283 1.00000
  Ce2 Ce 0.00000 0.50000 0.75717 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.35280 1.00000
  Si2 Si 0.50000 0.00000 0.87565 1.00000
  Si3 Si 0.50000 0.00000 0.64720 1.00000
  Si4 Si 0.00000 0.50000 0.12435 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
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