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TiMn3V2

Alexandria ALEX

Alex-ID: agm015545950 · Space group: Cmmm (#65)

Basic Information

Formula
TiMn3V2
Alex-ID
agm015545950
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
147.49
ų
Cell a
6.4951
Å
Cell b
6.4951
Å
Cell c
5.8256
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn3V2
Ti
2.00 · 16.7%
Mn
6.00 · 50.0%
V
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2827
eV/atom
Corrected total energy
-110.6735
eV
Raw total energy
-110.6735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.7678
Total magnetisation
0.8522
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

TiMn3V2

Computed at

2024-12-04 16:31:45

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: agm015545950).

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 agm015545950
data_agm015545950
_cell_length_a     6.49508
_cell_length_b     6.49508
_cell_length_c     5.82556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12069
_cell_volume       147.48693
_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 0.83385 0.16615 0.50000 1.00000
  Ti2 Ti 0.16615 0.83385 0.50000 1.00000
  Mn1 Mn 0.33547 0.66453 0.24295 1.00000
  Mn2 Mn 0.00000 0.00000 0.75498 1.00000
  Mn3 Mn 0.66453 0.33547 0.75705 1.00000
  Mn4 Mn 0.33547 0.66453 0.75705 1.00000
  Mn5 Mn 0.66453 0.33547 0.24295 1.00000
  Mn6 Mn 0.00000 0.00000 0.24502 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.83354 0.16646 0.00000 1.00000
  V4 V 0.16646 0.83354 0.00000 1.00000
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