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Zr4MnOs3

Alexandria ALEX

Alex-ID: agm017285546 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4MnOs3
Alex-ID
agm017285546
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.49
ų
Cell a
7.3063
Å
Cell b
7.3063
Å
Cell c
7.3063
Å
α angle
143.14
°
β angle
143.14
°
γ angle
53.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4MnOs3
Zr
4.00 · 50.0%
Mn
1.00 · 12.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.4190
eV/atom
Corrected total energy
-80.4036
eV
Raw total energy
-80.4036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8376
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Zr4Os3 Zr6MnOs5 ZrMn2

Computed at

2024-12-11 02:12:21

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: agm017285546).

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 agm017285546
data_agm017285546
_cell_length_a     7.30634
_cell_length_b     7.30634
_cell_length_c     7.30634
_cell_angle_alpha  143.13767
_cell_angle_beta   143.13767
_cell_angle_gamma  53.11875
_cell_volume       139.49355
_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 0.37684 0.87684 0.50000 1.00000
  Zr2 Zr 0.62316 0.12316 0.50000 1.00000
  Zr3 Zr 0.12316 0.62316 0.50000 1.00000
  Zr4 Zr 0.87684 0.37684 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.24916 0.24916 0.00000 1.00000
  Os3 Os 0.75084 0.75084 0.00000 1.00000
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