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Ce2MgMn2Rh5

Alexandria ALEX

Alex-ID: agm005143909 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2MgMn2Rh5
Alex-ID
agm005143909
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
343.72
ų
Cell a
3.8375
Å
Cell b
9.4641
Å
Cell c
9.4641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgMn2Rh5
Ce
4.00 · 20.0%
Mg
2.00 · 10.0%
Mn
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.4020
eV/atom
Corrected total energy
-145.1575
eV
Raw total energy
-145.1575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7733
Total magnetisation
14.3095
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

CeMg3Rh4 CeRh2 Mn MnRh

Computed at

2022-07-15 01:08:06.916552

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: agm005143909).

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 agm005143909
data_agm005143909
_cell_length_a     3.83748
_cell_length_b     9.46411
_cell_length_c     9.46411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.72129
_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 0.68104 0.18104 1.00000
  Ce2 Ce 0.00000 0.31896 0.81896 1.00000
  Ce3 Ce 0.00000 0.18104 0.31896 1.00000
  Ce4 Ce 0.00000 0.81896 0.68104 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.11864 0.61864 1.00000
  Mn2 Mn 0.00000 0.88136 0.38136 1.00000
  Mn3 Mn 0.00000 0.61864 0.88136 1.00000
  Mn4 Mn 0.00000 0.38136 0.11864 1.00000
  Rh1 Rh 0.50000 0.20729 0.06754 1.00000
  Rh2 Rh 0.50000 0.79271 0.93246 1.00000
  Rh3 Rh 0.50000 0.06754 0.79271 1.00000
  Rh4 Rh 0.50000 0.70729 0.43246 1.00000
  Rh5 Rh 0.50000 0.93246 0.20729 1.00000
  Rh6 Rh 0.50000 0.29271 0.56754 1.00000
  Rh7 Rh 0.50000 0.56754 0.70729 1.00000
  Rh8 Rh 0.50000 0.43246 0.29271 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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