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Sc2MnZn6

Alexandria ALEX

Alex-ID: agm005791069 · Space group: P-3m1 (#164)

Basic Information

Formula
Sc2MnZn6
Alex-ID
agm005791069
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
148.73
ų
Cell a
5.8469
Å
Cell b
5.4197
Å
Cell c
5.4197
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnZn6
Sc
2.00 · 22.2%
Mn
1.00 · 11.1%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-31.1929
eV
Raw total energy
-31.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.0823
Total magnetisation
1.7068
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

ScZn3 Mn

Computed at

2023-07-12 22:14:27.927680

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: agm005791069).

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 agm005791069
data_agm005791069
_cell_length_a     5.84690
_cell_length_b     5.41968
_cell_length_c     5.41968
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00000
_cell_volume       148.73162
_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 0.37750 0.66667 0.33333 1.00000
  Sc2 Sc 0.62250 0.33333 0.66667 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.82725 0.82564 0.65127 1.00000
  Zn2 Zn 0.82725 0.82564 0.17437 1.00000
  Zn3 Zn 0.17275 0.65127 0.82563 1.00000
  Zn4 Zn 0.82725 0.34873 0.17437 1.00000
  Zn5 Zn 0.17275 0.17436 0.82563 1.00000
  Zn6 Zn 0.17275 0.17436 0.34873 1.00000
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