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MnOs4

Alexandria ALEX

Alex-ID: agm005528342 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
MnOs4
Alex-ID
agm005528342
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
314.56
ų
Cell a
7.4207
Å
Cell b
7.4207
Å
Cell c
7.4207
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnOs4
Mn
4.00 · 20.0%
Os
16.00 · 80.0%

Energy & Stability

Energy above hull
0.8464
eV/atom
Formation energy
0.8226
eV/atom
Corrected total energy
-199.9024
eV
Raw total energy
-199.9024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6176
Total magnetisation
6.1350
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

MnOs3 Os

Computed at

2023-08-23 07:27:39

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: agm005528342).

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 agm005528342
data_agm005528342
_cell_length_a     7.42066
_cell_length_b     7.42066
_cell_length_c     7.42066
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       314.56194
_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
  Mn1 Mn 0.66216 0.00000 0.00000 1.00000
  Mn2 Mn 0.33784 0.33784 0.33784 1.00000
  Mn3 Mn 0.00000 0.00000 0.66216 1.00000
  Mn4 Mn 0.00000 0.66216 0.00000 1.00000
  Os1 Os 0.34803 0.00000 0.00000 1.00000
  Os2 Os 0.65197 0.65197 0.65197 1.00000
  Os3 Os 1.00000 1.00000 0.34803 1.00000
  Os4 Os 1.00000 0.34803 1.00000 1.00000
  Os5 Os 0.33764 0.33764 1.00000 1.00000
  Os6 Os 0.66236 0.66236 0.00000 1.00000
  Os7 Os 0.33764 1.00000 0.33764 1.00000
  Os8 Os 0.66236 0.00000 0.66236 1.00000
  Os9 Os 0.00000 0.66236 0.66236 1.00000
  Os10 Os 1.00000 0.33764 0.33764 1.00000
  Os11 Os 0.74999 0.25000 0.50000 1.00000
  Os12 Os 0.25000 0.75001 0.50000 1.00000
  Os13 Os 0.25000 0.50000 0.74999 1.00000
  Os14 Os 0.75001 0.50000 0.25000 1.00000
  Os15 Os 0.50000 0.25000 0.75001 1.00000
  Os16 Os 0.50000 0.74999 0.25000 1.00000
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