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Ti2Be2Cr

Alexandria ALEX

Alex-ID: agm002961925 · Space group: P4/mbm (#127)

Basic Information

Formula
Ti2Be2Cr
Alex-ID
agm002961925
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
128.47
ų
Cell a
6.4105
Å
Cell b
6.4105
Å
Cell c
3.1262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Be2Cr
Cr
2.00 · 20.0%
Be
4.00 · 40.0%
Ti
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
0.0089
eV/atom
Corrected total energy
-65.6425
eV
Raw total energy
-65.6425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9623
Total magnetisation
3.7808
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

TiBe2 Ti TiCr2

Computed at

2016-11-30 14:17:21

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: agm002961925).

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 agm002961925
data_agm002961925
_cell_length_a     6.41047
_cell_length_b     6.41047
_cell_length_c     3.12622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.46913
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.38288 0.88288 0.00000 1.00000
  Be2 Be 0.88288 0.61712 0.00000 1.00000
  Be3 Be 0.61712 0.11712 0.00000 1.00000
  Be4 Be 0.11712 0.38288 0.00000 1.00000
  Ti1 Ti 0.17981 0.67981 0.50000 1.00000
  Ti2 Ti 0.67981 0.82019 0.50000 1.00000
  Ti3 Ti 0.82019 0.32019 0.50000 1.00000
  Ti4 Ti 0.32019 0.17981 0.50000 1.00000
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