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Ti5(GeAs)2

Alexandria ALEX

Alex-ID: agm009164147 · Space group: Cmce (#64)

Basic Information

Formula
Ti5(GeAs)2
Alex-ID
agm009164147
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
295.07
ų
Cell a
7.2769
Å
Cell b
7.2769
Å
Cell c
6.7373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(GeAs)2
Ti
10.00 · 55.6%
Ge
4.00 · 22.2%
As
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8314
eV/atom
Corrected total energy
-130.9814
eV
Raw total energy
-130.9814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
7.3720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ti5(GeAs)2

Computed at

2025-01-29 16:54:33

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: agm009164147).

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 agm009164147
data_agm009164147
_cell_length_a     7.27694
_cell_length_b     7.27694
_cell_length_c     6.73734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.20236
_cell_volume       295.06731
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.52529 0.79974 0.16415 1.00000
  Ti4 Ti 0.20026 0.47471 0.83585 1.00000
  Ti5 Ti 0.70026 0.97471 0.66415 1.00000
  Ti6 Ti 0.02529 0.29974 0.33585 1.00000
  Ti7 Ti 0.47471 0.20026 0.83585 1.00000
  Ti8 Ti 0.79974 0.52529 0.16415 1.00000
  Ti9 Ti 0.29974 0.02529 0.33585 1.00000
  Ti10 Ti 0.97471 0.70026 0.66415 1.00000
  Ge1 Ge 0.86506 0.86506 0.36655 1.00000
  Ge2 Ge 0.13494 0.13494 0.63345 1.00000
  Ge3 Ge 0.63494 0.63494 0.86655 1.00000
  Ge4 Ge 0.36506 0.36506 0.13345 1.00000
  As1 As 0.79792 0.20208 0.00000 1.00000
  As2 As 0.29792 0.70208 0.50000 1.00000
  As3 As 0.20208 0.79792 0.00000 1.00000
  As4 As 0.70208 0.29792 0.50000 1.00000
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