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Ti2Mn(HgSe2)3

Alexandria ALEX

Alex-ID: agm047277986 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Mn(HgSe2)3
Alex-ID
agm047277986
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.89
ų
Cell a
6.0443
Å
Cell b
6.0443
Å
Cell c
9.6924
Å
α angle
84.43
°
β angle
95.57
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn(HgSe2)3
Ti
2.00 · 16.7%
Mn
1.00 · 8.3%
Hg
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.6459
eV/atom
Corrected total energy
-54.7367
eV
Raw total energy
-54.7367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
2.2114
Total magnetisation
2.7931
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TiSe2 MnSe2 Hg

Computed at

2025-03-07 20:41:03

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: agm047277986).

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 agm047277986
data_agm047277986
_cell_length_a     6.04433
_cell_length_b     6.04433
_cell_length_c     9.69238
_cell_angle_alpha  84.42691
_cell_angle_beta   95.57309
_cell_angle_gamma  60.02082
_cell_volume       300.88642
_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
  Ti1 Ti 0.33332 0.33332 0.00000 1.00000
  Ti2 Ti 0.66668 0.66668 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.16920 0.16920 0.50000 1.00000
  Hg2 Hg 0.83080 0.83080 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.37526 0.94967 0.16203 1.00000
  Se2 Se 0.27452 0.72548 0.83783 1.00000
  Se3 Se 0.62474 0.05033 0.83797 1.00000
  Se4 Se 0.05033 0.62474 0.16203 1.00000
  Se5 Se 0.72548 0.27452 0.16217 1.00000
  Se6 Se 0.94967 0.37526 0.83797 1.00000
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