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MgTi(CuSe2)2

Alexandria ALEX

Alex-ID: agm004872049 · Space group: I-42m (#121)

Basic Information

Formula
MgTi(CuSe2)2
Alex-ID
agm004872049
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
187.05
ų
Cell a
5.7790
Å
Cell b
5.7790
Å
Cell c
6.9327
Å
α angle
114.62
°
β angle
114.62
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi(CuSe2)2
Mg
1.00 · 12.5%
Ti
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.7066
eV/atom
Corrected total energy
-37.4243
eV
Raw total energy
-37.4243
eV

Electronic Structure

Indirect band gap
0.7481
eV
Direct band gap
0.8208
eV
DOS at Fermi level
-0.1238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

TiSe2 MgSe TiCu3Se4 Cu

Computed at

2023-01-26 07:40:13.926155

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: agm004872049).

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 agm004872049
data_agm004872049
_cell_length_a     5.77902
_cell_length_b     5.77902
_cell_length_c     6.93265
_cell_angle_alpha  114.62450
_cell_angle_beta   114.62450
_cell_angle_gamma  90.01820
_cell_volume       187.04762
_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
  Mg1 Mg 0.00018 0.00018 0.00037 1.00000
  Ti1 Ti 0.49992 0.49992 0.99985 1.00000
  Cu1 Cu 0.75009 0.25009 0.50018 1.00000
  Cu2 Cu 0.25009 0.75009 0.50018 1.00000
  Se1 Se 0.60664 0.60664 0.73848 1.00000
  Se2 Se 0.39359 0.86794 0.26153 1.00000
  Se3 Se 0.86794 0.39359 0.26153 1.00000
  Se4 Se 0.13183 0.13183 0.73847 1.00000
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