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Mg2(ZrRh)3

Alexandria ALEX

Alex-ID: agm008809489 · Space group: Immm (#71)

Basic Information

Formula
Mg2(ZrRh)3
Alex-ID
agm008809489
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.11
ų
Cell a
10.6239
Å
Cell b
10.6239
Å
Cell c
10.6239
Å
α angle
162.90
°
β angle
154.42
°
γ angle
30.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(ZrRh)3
Mg
2.00 · 25.0%
Zr
3.00 · 37.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.5289
eV/atom
Corrected total energy
-55.1189
eV
Raw total energy
-55.1189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1_spg12

Decomposition

Mg2(ZrRh)3

Computed at

2024-03-06 17:46:09.706886

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: agm008809489).

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 agm008809489
data_agm008809489
_cell_length_a     10.62387
_cell_length_b     10.62387
_cell_length_c     10.62387
_cell_angle_alpha  162.90239
_cell_angle_beta   154.42222
_cell_angle_gamma  30.92896
_cell_volume       152.11134
_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
  Mg1 Mg 0.77468 0.77468 0.00000 1.00000
  Mg2 Mg 0.22532 0.22532 0.00000 1.00000
  Zr1 Zr 0.37907 0.87907 0.50000 1.00000
  Zr2 Zr 0.62093 0.12093 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.89099 0.39099 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.10901 0.60901 0.50000 1.00000
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