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Ca2Mg17Rh3

Alexandria ALEX

Alex-ID: agm005572961 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca2Mg17Rh3
Alex-ID
agm005572961
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
523.58
ų
Cell a
8.1198
Å
Cell b
8.1198
Å
Cell c
8.1198
Å
α angle
82.78
°
β angle
82.78
°
γ angle
82.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg17Rh3
Ca
2.00 · 9.1%
Mg
17.00 · 77.3%
Rh
3.00 · 13.6%

Energy & Stability

Energy above hull
0.2325
eV/atom
Formation energy
-0.0085
eV/atom
Corrected total energy
-53.3534
eV
Raw total energy
-53.3534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_5_spg166

Decomposition

Mg44Rh7 CaMg2 CaMg2Rh

Computed at

2023-06-03 17:27:46.641568

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: agm005572961).

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 agm005572961
data_agm005572961
_cell_length_a     8.11977
_cell_length_b     8.11977
_cell_length_c     8.11977
_cell_angle_alpha  82.77647
_cell_angle_beta   82.77647
_cell_angle_gamma  82.77648
_cell_volume       523.58134
_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 0.33381 0.33381 0.33381 1.00000
  Ca2 Ca 0.66619 0.66619 0.66619 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.72997 0.27003 1.00000
  Mg5 Mg 0.72997 0.27003 1.00000 1.00000
  Mg6 Mg 0.27003 1.00000 0.72997 1.00000
  Mg7 Mg 0.27003 0.72997 0.00000 1.00000
  Mg8 Mg 0.72997 0.00000 0.27003 1.00000
  Mg9 Mg 1.00000 0.27003 0.72997 1.00000
  Mg10 Mg 0.16479 0.66155 0.66155 1.00000
  Mg11 Mg 0.66155 0.66155 0.16479 1.00000
  Mg12 Mg 0.66155 0.16479 0.66155 1.00000
  Mg13 Mg 0.83521 0.33845 0.33845 1.00000
  Mg14 Mg 0.33845 0.33845 0.83521 1.00000
  Mg15 Mg 0.33845 0.83521 0.33845 1.00000
  Mg16 Mg 0.09851 0.09851 0.09851 1.00000
  Mg17 Mg 0.90149 0.90149 0.90149 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
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