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Ti4Be2Zn5

Alexandria ALEX

Alex-ID: agm005657257 · Space group: P2/m (#10)

Basic Information

Formula
Ti4Be2Zn5
Alex-ID
agm005657257
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
159.58
ų
Cell a
2.8696
Å
Cell b
6.5917
Å
Cell c
8.4463
Å
α angle
92.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Be2Zn5
Ti
4.00 · 36.4%
Be
2.00 · 18.2%
Zn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.1147
eV/atom
Corrected total energy
-46.6849
eV
Raw total energy
-46.6849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.6934
Total magnetisation
1.2065
μB

Additional Information

Prototype ID

A2B4C5_190_spg10

Decomposition

TiBe3 TiZn2 TiZn

Computed at

2023-06-21 10:20:02.954641

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: agm005657257).

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 agm005657257
data_agm005657257
_cell_length_a     2.86962
_cell_length_b     6.59173
_cell_length_c     8.44629
_cell_angle_alpha  92.78715
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.57874
_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 0.50000 0.74041 0.55118 1.00000
  Ti2 Ti 0.50000 0.14945 0.87420 1.00000
  Ti3 Ti 0.50000 0.25959 0.44882 1.00000
  Ti4 Ti 0.50000 0.85055 0.12580 1.00000
  Be1 Be 0.00000 0.05059 0.62642 1.00000
  Be2 Be 0.00000 0.94941 0.37358 1.00000
  Zn1 Zn 0.00000 0.57453 0.30123 1.00000
  Zn2 Zn 0.00000 0.19411 0.16946 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.80589 0.83054 1.00000
  Zn5 Zn 0.00000 0.42547 0.69877 1.00000
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