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ScMnOs

Alexandria ALEX

Alex-ID: agm013575992 · Space group: Amm2 (#38)

Basic Information

Formula
ScMnOs
Alex-ID
agm013575992
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
189.40
ų
Cell a
5.1772
Å
Cell b
5.1772
Å
Cell c
8.1753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnOs
Sc
4.00 · 33.3%
Mn
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.3142
eV/atom
Corrected total energy
-110.6936
eV
Raw total energy
-110.6936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.1431
Total magnetisation
-0.6269
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

ScMnOs

Computed at

2024-09-25 03:48:33.229329

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: agm013575992).

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 agm013575992
data_agm013575992
_cell_length_a     5.17725
_cell_length_b     5.17725
_cell_length_c     8.17534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.19639
_cell_volume       189.39634
_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
  Sc1 Sc 0.66522 0.33478 0.68536 1.00000
  Sc2 Sc 0.33178 0.66822 0.81363 1.00000
  Sc3 Sc 0.33178 0.66822 0.18637 1.00000
  Sc4 Sc 0.66522 0.33478 0.31464 1.00000
  Mn1 Mn 0.99685 0.00315 0.73993 1.00000
  Mn2 Mn 0.99685 0.00315 0.26007 1.00000
  Mn3 Mn 0.17106 0.33517 0.50000 1.00000
  Mn4 Mn 0.66483 0.82894 0.50000 1.00000
  Os1 Os 0.18125 0.81875 0.50000 1.00000
  Os2 Os 0.83008 0.66347 0.00000 1.00000
  Os3 Os 0.33653 0.16992 0.00000 1.00000
  Os4 Os 0.82866 0.17134 0.00000 1.00000
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