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Ce4MgRh3

Alexandria ALEX

Alex-ID: agm012824752 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce4MgRh3
Alex-ID
agm012824752
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
344.91
ų
Cell a
8.1751
Å
Cell b
8.1751
Å
Cell c
8.1751
Å
α angle
97.61
°
β angle
97.61
°
γ angle
137.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4MgRh3
Ce
8.00 · 50.0%
Mg
2.00 · 12.5%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.6084
eV/atom
Corrected total energy
-104.5025
eV
Raw total energy
-104.5025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
34.6422
Total magnetisation
4.2231
μB

Additional Information

Prototype ID

AB3C4_647_spg72

Decomposition

CeMgRh Ce CeRh

Computed at

2025-03-29 13:39:26

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: agm012824752).

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 agm012824752
data_agm012824752
_cell_length_a     8.17510
_cell_length_b     8.17510
_cell_length_c     8.17510
_cell_angle_alpha  97.60517
_cell_angle_beta   97.60517
_cell_angle_gamma  137.33328
_cell_volume       344.91411
_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 0.27339 0.58132 0.85472 1.00000
  Ce2 Ce 0.72661 0.41868 0.14528 1.00000
  Ce3 Ce 0.41868 0.27339 0.69207 1.00000
  Ce4 Ce 0.77339 0.91868 0.69207 1.00000
  Ce5 Ce 0.58132 0.72661 0.30793 1.00000
  Ce6 Ce 0.22661 0.08132 0.30793 1.00000
  Ce7 Ce 0.91868 0.22661 0.14528 1.00000
  Ce8 Ce 0.08132 0.77339 0.85472 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.25000 0.25000 0.00000 1.00000
  Rh2 Rh 0.75000 0.75000 0.00000 1.00000
  Rh3 Rh 0.84090 0.65910 0.50000 1.00000
  Rh4 Rh 0.15910 0.34090 0.50000 1.00000
  Rh5 Rh 0.34090 0.84090 0.18180 1.00000
  Rh6 Rh 0.65910 0.15910 0.81820 1.00000
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