Navigation

HEAS Data Platform · Materials Science Database

Ca3MgRh8

Alexandria ALEX

Alex-ID: agm005990153 · Space group: R3m (#160)

Basic Information

Formula
Ca3MgRh8
Alex-ID
agm005990153
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
211.62
ų
Cell a
5.3073
Å
Cell b
5.3073
Å
Cell c
9.2004
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3MgRh8
Ca
3.00 · 25.0%
Mg
1.00 · 8.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.3789
eV/atom
Corrected total energy
-70.9593
eV
Raw total energy
-70.9593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1792
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

MgRh3 MgRh CaRh2

Computed at

2023-09-08 10:05:00.146062

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: agm005990153).

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 agm005990153
data_agm005990153
_cell_length_a     5.30729
_cell_length_b     5.30729
_cell_length_c     9.20044
_cell_angle_alpha  73.23626
_cell_angle_beta   73.23626
_cell_angle_gamma  60.00000
_cell_volume       211.61955
_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 0.37501 0.37501 0.87497 1.00000
  Ca2 Ca 0.99850 0.99850 0.00450 1.00000
  Ca3 Ca 0.50108 0.50108 0.49676 1.00000
  Mg1 Mg 0.87487 0.87487 0.37538 1.00000
  Rh1 Rh 0.93378 0.43700 0.19222 1.00000
  Rh2 Rh 0.44214 0.93768 0.68250 1.00000
  Rh3 Rh 0.43700 0.43700 0.19222 1.00000
  Rh4 Rh 0.93768 0.93768 0.68250 1.00000
  Rh5 Rh 0.18771 0.18771 0.43687 1.00000
  Rh6 Rh 0.68755 0.68755 0.93735 1.00000
  Rh7 Rh 0.43700 0.93378 0.19222 1.00000
  Rh8 Rh 0.93768 0.44214 0.68250 1.00000
Get direct link