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Ti5MnSe10

Alexandria ALEX

Alex-ID: agm022694617 · Space group: P-1 (#2)

Basic Information

Formula
Ti5MnSe10
Alex-ID
agm022694617
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
343.42
ų
Cell a
6.1834
Å
Cell b
7.1850
Å
Cell c
8.7875
Å
α angle
108.45
°
β angle
110.89
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5MnSe10
Ti
5.00 · 31.3%
Mn
1.00 · 6.3%
Se
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0666
eV/atom
Corrected total energy
-100.6153
eV
Raw total energy
-100.6153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
7.2566
Total magnetisation
3.6823
μB

Additional Information

Prototype ID

AB5C10_25_spg2

Decomposition

Ti5MnSe10

Computed at

2025-02-28 21:37:27

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: agm022694617).

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 agm022694617
data_agm022694617
_cell_length_a     6.18342
_cell_length_b     7.18496
_cell_length_c     8.78751
_cell_angle_alpha  108.45299
_cell_angle_beta   110.89026
_cell_angle_gamma  89.71507
_cell_volume       343.41732
_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 0.71167 0.39837 0.39948 1.00000
  Ti2 Ti 0.28833 0.60163 0.60052 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.89053 0.79495 0.79902 1.00000
  Ti5 Ti 0.10947 0.20505 0.20098 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.28736 0.65001 0.90183 1.00000
  Se2 Se 0.48639 0.05429 0.29848 1.00000
  Se3 Se 0.67710 0.44399 0.69490 1.00000
  Se4 Se 0.88646 0.85451 0.10585 1.00000
  Se5 Se 0.08650 0.24987 0.49743 1.00000
  Se6 Se 0.11354 0.14549 0.89415 1.00000
  Se7 Se 0.32290 0.55601 0.30510 1.00000
  Se8 Se 0.51361 0.94571 0.70152 1.00000
  Se9 Se 0.71264 0.34999 0.09817 1.00000
  Se10 Se 0.91350 0.75013 0.50257 1.00000
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