Navigation

HEAS Data Platform · Materials Science Database

Zr3MnRh2

Alexandria ALEX

Alex-ID: agm005725843 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3MnRh2
Alex-ID
agm005725843
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
208.46
ų
Cell a
4.6016
Å
Cell b
7.2879
Å
Cell c
6.5587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3MnRh2
Zr
6.00 · 50.0%
Mn
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.5573
eV/atom
Corrected total energy
-105.7218
eV
Raw total energy
-105.7218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.4194
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Zr2Rh ZrMn2 ZrRh

Computed at

2023-08-29 17:41:18.590930

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: agm005725843).

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 agm005725843
data_agm005725843
_cell_length_a     4.60159
_cell_length_b     7.28792
_cell_length_c     6.55867
_cell_angle_alpha  90.00054
_cell_angle_beta   90.00125
_cell_angle_gamma  71.39926
_cell_volume       208.46227
_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
  Zr1 Zr 0.83064 0.33904 0.75769 1.00000
  Zr2 Zr 0.49998 1.00000 0.24639 1.00000
  Zr3 Zr 0.16936 0.66096 0.24231 1.00000
  Zr4 Zr 0.83059 0.33904 0.24231 1.00000
  Zr5 Zr 0.16941 0.66096 0.75769 1.00000
  Zr6 Zr 0.50002 0.00000 0.75361 1.00000
  Mn1 Mn 0.33365 0.33276 1.00000 1.00000
  Mn2 Mn 0.66635 0.66724 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.33461 0.33105 0.50000 1.00000
  Rh4 Rh 0.66539 0.66895 0.50000 1.00000
Get direct link