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Zr3Ti2Mn3

Alexandria ALEX

Alex-ID: agm009071789 · Space group: Immm (#71)

Basic Information

Formula
Zr3Ti2Mn3
Alex-ID
agm009071789
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
132.25
ų
Cell a
9.4846
Å
Cell b
9.4846
Å
Cell c
9.4846
Å
α angle
160.80
°
β angle
151.86
°
γ angle
34.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ti2Mn3
Zr
3.00 · 37.5%
Ti
2.00 · 25.0%
Mn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-69.5259
eV
Raw total energy
-69.5259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2409
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

Ti21Mn25 TiMn2 Zr

Computed at

2024-03-18 22:53:43

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: agm009071789).

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 agm009071789
data_agm009071789
_cell_length_a     9.48459
_cell_length_b     9.48459
_cell_length_c     9.48459
_cell_angle_alpha  160.79663
_cell_angle_beta   151.85766
_cell_angle_gamma  34.29620
_cell_volume       132.24834
_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
  Zr1 Zr 0.37919 0.37919 0.00000 1.00000
  Zr2 Zr 0.62081 0.62081 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.76810 0.26810 0.50000 1.00000
  Ti2 Ti 0.23190 0.73190 0.50000 1.00000
  Mn1 Mn 0.87148 0.87148 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.12852 0.12852 0.00000 1.00000
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