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CsMg6Ti

Alexandria ALEX

Alex-ID: agm005495854 · Space group: P-6m2 (#187)

Basic Information

Formula
CsMg6Ti
Alex-ID
agm005495854
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
211.54
ų
Cell a
6.7331
Å
Cell b
6.7331
Å
Cell c
5.3889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg6Ti
Cs
1.00 · 12.5%
Mg
6.00 · 75.0%
Ti
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3814
eV/atom
Formation energy
0.3814
eV/atom
Corrected total energy
-15.2674
eV
Raw total energy
-15.2674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8599
Total magnetisation
2.0810
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Cs Mg Ti

Computed at

2023-03-20 09:55:13.945060

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: agm005495854).

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 agm005495854
data_agm005495854
_cell_length_a     6.73310
_cell_length_b     6.73310
_cell_length_c     5.38889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01774
_cell_volume       211.53540
_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
  Cs1 Cs 0.41656 0.58344 0.50000 1.00000
  Mg1 Mg 0.59561 0.94110 0.00000 1.00000
  Mg2 Mg 0.05890 0.40439 0.00000 1.00000
  Mg3 Mg 0.59565 0.40435 0.00000 1.00000
  Mg4 Mg 0.92845 0.60739 0.50000 1.00000
  Mg5 Mg 0.39261 0.07155 0.50000 1.00000
  Mg6 Mg 0.92892 0.07108 0.50000 1.00000
  Ti1 Ti 0.08330 0.91670 0.00000 1.00000
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