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Ti2MnCuSb2

Alexandria ALEX

Alex-ID: agm012858596 · Space group: R3m (#160)

Basic Information

Formula
Ti2MnCuSb2
Alex-ID
agm012858596
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
109.30
ų
Cell a
4.2994
Å
Cell b
4.2994
Å
Cell c
7.2653
Å
α angle
72.79
°
β angle
107.21
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2MnCuSb2
Ti
2.00 · 33.3%
Mn
1.00 · 16.7%
Cu
1.00 · 16.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.2814
eV/atom
Corrected total energy
-39.0526
eV
Raw total energy
-39.0526
eV

Electronic Structure

Indirect band gap
0.4976
eV
Direct band gap
0.7931
eV
DOS at Fermi level
-0.1877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_124_spg1

Decomposition

TiMn2 TiSb2 Cu TiSb

Computed at

2025-04-15 22:31:15

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: agm012858596).

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 agm012858596
data_agm012858596
_cell_length_a     4.29941
_cell_length_b     4.29941
_cell_length_c     7.26531
_cell_angle_alpha  72.79269
_cell_angle_beta   107.20731
_cell_angle_gamma  120.00869
_cell_volume       109.30122
_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 0.63061 0.36939 0.89426 1.00000
  Ti2 Ti 0.11579 0.88421 0.35038 1.00000
  Mn1 Mn 0.00428 0.99572 0.01523 1.00000
  Cu1 Cu 0.49804 0.50196 0.49744 1.00000
  Sb1 Sb 0.87732 0.12268 0.63515 1.00000
  Sb2 Sb 0.36836 0.63164 0.10753 1.00000
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