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CaMgRh

Alexandria ALEX

Alex-ID: agm070402271 · Space group: C2/m (#12)

Basic Information

Formula
CaMgRh
Alex-ID
agm070402271
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.10
ų
Cell a
5.6562
Å
Cell b
5.6562
Å
Cell c
7.3585
Å
α angle
58.17
°
β angle
121.83
°
γ angle
135.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgRh
Ca
2.00 · 33.3%
Mg
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.4003
eV/atom
Corrected total energy
-24.2981
eV
Raw total energy
-24.2981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
2.5476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_499_spg2

Decomposition

Ca2MgRh2 CaMg2Rh

Computed at

2025-04-16 02:27:41

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: agm070402271).

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 agm070402271
data_agm070402271
_cell_length_a     5.65622
_cell_length_b     5.65622
_cell_length_c     7.35852
_cell_angle_alpha  58.16861
_cell_angle_beta   121.83139
_cell_angle_gamma  135.72697
_cell_volume       135.09935
_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 0.57807 0.42193 0.83873 1.00000
  Ca2 Ca 0.42193 0.57807 0.16127 1.00000
  Mg1 Mg 0.80603 0.19397 0.41516 1.00000
  Mg2 Mg 0.19397 0.80603 0.58484 1.00000
  Rh1 Rh 0.14075 0.85925 0.18092 1.00000
  Rh2 Rh 0.85925 0.14075 0.81908 1.00000
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