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ScMn2

Alexandria ALEX

Alex-ID: agm005476569 · Space group: Cmcm (#63)

Basic Information

Formula
ScMn2
Alex-ID
agm005476569
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
97.20
ų
Cell a
7.5706
Å
Cell b
7.5706
Å
Cell c
4.5594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn2
Sc
2.00 · 33.3%
Mn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5106
eV/atom
Formation energy
0.3715
eV/atom
Corrected total energy
-47.1124
eV
Raw total energy
-47.1124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
5.0295
Total magnetisation
11.0877
μB

Additional Information

Prototype ID

AB2_2013_spg63

Decomposition

ScMn2

Computed at

2023-03-21 20:40:40.902957

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: agm005476569).

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 agm005476569
data_agm005476569
_cell_length_a     7.57060
_cell_length_b     7.57060
_cell_length_c     4.55943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16431
_cell_volume       97.19662
_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 0.70641 0.29359 0.25000 1.00000
  Sc2 Sc 0.29359 0.70641 0.75000 1.00000
  Mn1 Mn 0.39307 0.60693 0.25000 1.00000
  Mn2 Mn 0.60693 0.39307 0.75000 1.00000
  Mn3 Mn 0.95306 0.04694 0.75000 1.00000
  Mn4 Mn 0.04694 0.95306 0.25000 1.00000
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