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Zr2Mn3Os

Alexandria ALEX

Alex-ID: agm005686744 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zr2Mn3Os
Alex-ID
agm005686744
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.28
ų
Cell a
5.0713
Å
Cell b
5.0713
Å
Cell c
5.0733
Å
α angle
90.00
°
β angle
119.97
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mn3Os
Zr
2.00 · 33.3%
Mn
3.00 · 50.0%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.2915
eV/atom
Corrected total energy
-57.5836
eV
Raw total energy
-57.5836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.6773
Total magnetisation
4.1845
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Zr2Mn3Os

Computed at

2023-08-22 18:40:02.052127

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: agm005686744).

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 agm005686744
data_agm005686744
_cell_length_a     5.07125
_cell_length_b     5.07125
_cell_length_c     5.07331
_cell_angle_alpha  90.00391
_cell_angle_beta   119.97138
_cell_angle_gamma  120.01072
_cell_volume       92.28036
_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 0.75039 0.37513 0.12552 1.00000
  Zr2 Zr 0.24961 0.62487 0.87448 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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