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ScMn2

Alexandria ALEX

Alex-ID: agm005462934 · Space group: I4_1/amd (#141)

Basic Information

Formula
ScMn2
Alex-ID
agm005462934
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
92.73
ų
Cell a
6.9608
Å
Cell b
6.9608
Å
Cell c
6.9608
Å
α angle
148.32
°
β angle
148.32
°
γ angle
45.42
°

Composition

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

Energy & Stability

Energy above hull
0.3262
eV/atom
Formation energy
0.1871
eV/atom
Corrected total energy
-48.2188
eV
Raw total energy
-48.2188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
5.8321
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

ScMn2

Computed at

2023-03-21 20:42:31.216933

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: agm005462934).

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 agm005462934
data_agm005462934
_cell_length_a     6.96077
_cell_length_b     6.96077
_cell_length_c     6.96077
_cell_angle_alpha  148.31854
_cell_angle_beta   148.31854
_cell_angle_gamma  45.41536
_cell_volume       92.72631
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.33456 0.83456 0.50000 1.00000
  Mn2 Mn 0.16544 0.66544 0.50000 1.00000
  Mn3 Mn 0.58456 0.58456 0.00000 1.00000
  Mn4 Mn 0.41544 0.41544 0.00000 1.00000
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