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Ca4MgRh2

Alexandria ALEX

Alex-ID: agm096801070 · Space group: Pm (#6)

Basic Information

Formula
Ca4MgRh2
Alex-ID
agm096801070
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
202.89
ų
Cell a
5.4644
Å
Cell b
4.2026
Å
Cell c
8.9032
Å
α angle
90.00
°
β angle
97.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4MgRh2
Ca
4.00 · 57.1%
Mg
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2099
eV/atom
Formation energy
-0.1655
eV/atom
Corrected total energy
-25.4643
eV
Raw total energy
-25.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1104
eV
DOS at Fermi level
3.6140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

Ca2MgRh2 Ca5Rh2 CaMg2Rh

Computed at

2025-04-10 21:55:12

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: agm096801070).

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 agm096801070
data_agm096801070
_cell_length_a     5.46436
_cell_length_b     4.20257
_cell_length_c     8.90324
_cell_angle_alpha  90.00000
_cell_angle_beta   97.10770
_cell_angle_gamma  90.00000
_cell_volume       202.88617
_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 0.66077 0.00000 0.20893 1.00000
  Ca2 Ca 0.76704 0.50000 0.59112 1.00000
  Ca3 Ca 0.20076 0.50000 0.32983 1.00000
  Ca4 Ca 0.35699 0.00000 0.81029 1.00000
  Mg1 Mg 0.92970 0.50000 0.96900 1.00000
  Rh1 Rh 0.13646 0.00000 0.09575 1.00000
  Rh2 Rh 0.44829 0.00000 0.49507 1.00000
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