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Ca2Mg(ZrRh2)3

Alexandria ALEX

Alex-ID: agm033694480 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2Mg(ZrRh2)3
Alex-ID
agm033694480
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
220.65
ų
Cell a
7.4325
Å
Cell b
7.4325
Å
Cell c
6.6565
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg(ZrRh2)3
Ca
2.00 · 16.7%
Mg
1.00 · 8.3%
Zr
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.6924
eV/atom
Corrected total energy
-83.6603
eV
Raw total energy
-83.6603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
4.1171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

MgZrRh2 CaZrRh2

Computed at

2024-11-02 01:45:01.465860

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: agm033694480).

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 agm033694480
data_agm033694480
_cell_length_a     7.43247
_cell_length_b     7.43247
_cell_length_c     6.65654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12590
_cell_volume       220.65247
_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 0.16278 0.83722 0.00000 1.00000
  Ca2 Ca 0.83722 0.16278 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.83359 0.16641 0.50000 1.00000
  Zr2 Zr 0.16641 0.83359 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33639 0.66361 0.27476 1.00000
  Rh2 Rh 0.00000 0.00000 0.72790 1.00000
  Rh3 Rh 0.66361 0.33639 0.72524 1.00000
  Rh4 Rh 0.66361 0.33639 0.27476 1.00000
  Rh5 Rh 0.00000 0.00000 0.27210 1.00000
  Rh6 Rh 0.33639 0.66361 0.72524 1.00000
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