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Sc3MnHg2

Alexandria ALEX

Alex-ID: agm016842485 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3MnHg2
Alex-ID
agm016842485
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
246.86
ų
Cell a
7.6443
Å
Cell b
7.6443
Å
Cell c
7.1532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3MnHg2
Sc
6.00 · 50.0%
Mn
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.2455
eV/atom
Corrected total energy
-60.7178
eV
Raw total energy
-60.7178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.3208
Total magnetisation
4.4557
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Sc2Hg ScMn2 ScHg

Computed at

2025-04-14 07:27:18

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: agm016842485).

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 agm016842485
data_agm016842485
_cell_length_a     7.64433
_cell_length_b     7.64433
_cell_length_c     7.15323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.80305
_cell_volume       246.85824
_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 0.32979 0.67021 0.76588 1.00000
  Sc2 Sc 0.00000 0.00000 0.23785 1.00000
  Sc3 Sc 0.67021 0.32979 0.23412 1.00000
  Sc4 Sc 0.32979 0.67021 0.23412 1.00000
  Sc5 Sc 0.67021 0.32979 0.76588 1.00000
  Sc6 Sc 0.00000 0.00000 0.76215 1.00000
  Mn1 Mn 0.81546 0.18454 0.00000 1.00000
  Mn2 Mn 0.18454 0.81546 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.83518 0.16482 0.50000 1.00000
  Hg4 Hg 0.16482 0.83518 0.50000 1.00000
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