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Ca2MnRh3

Alexandria ALEX

Alex-ID: agm038525926 · Space group: R-3m (#166)

Basic Information

Formula
Ca2MnRh3
Alex-ID
agm038525926
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.54
ų
Cell a
5.2058
Å
Cell b
5.2058
Å
Cell c
5.2058
Å
α angle
64.00
°
β angle
64.00
°
γ angle
64.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MnRh3
Ca
2.00 · 33.3%
Mn
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3710
eV/atom
Corrected total energy
-37.4540
eV
Raw total energy
-37.4540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9250
Total magnetisation
3.6193
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

Ca2MnRh3

Computed at

2025-04-15 04:14:49

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: agm038525926).

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 agm038525926
data_agm038525926
_cell_length_a     5.20584
_cell_length_b     5.20584
_cell_length_c     5.20584
_cell_angle_alpha  63.99773
_cell_angle_beta   63.99773
_cell_angle_gamma  63.99773
_cell_volume       108.54379
_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
  Ca1 Ca 0.37503 0.37503 0.37503 1.00000
  Ca2 Ca 0.62497 0.62497 0.62497 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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