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Er2MnOs3

Alexandria ALEX

Alex-ID: agm005686758 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Er2MnOs3
Alex-ID
agm005686758
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
210.60
ų
Cell a
5.3205
Å
Cell b
5.3205
Å
Cell c
8.5909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2MnOs3
Er
4.00 · 33.3%
Mn
2.00 · 16.7%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3208
eV/atom
Corrected total energy
-107.8191
eV
Raw total energy
-107.8191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
10.6332
Total magnetisation
4.8223
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Er2MnOs3

Computed at

2023-08-22 18:46:34.333404

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: agm005686758).

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 agm005686758
data_agm005686758
_cell_length_a     5.32046
_cell_length_b     5.32046
_cell_length_c     8.59091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       210.60473
_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
  Er1 Er 0.66667 0.33333 0.43317 1.00000
  Er2 Er 0.33333 0.66667 0.56683 1.00000
  Er3 Er 0.33333 0.66667 0.93317 1.00000
  Er4 Er 0.66667 0.33333 0.06683 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.16958 0.33916 0.25000 1.00000
  Os2 Os 0.33916 0.16958 0.75000 1.00000
  Os3 Os 0.83042 0.66084 0.75000 1.00000
  Os4 Os 0.16958 0.83042 0.25000 1.00000
  Os5 Os 0.83042 0.16958 0.75000 1.00000
  Os6 Os 0.66084 0.83042 0.25000 1.00000
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