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Ti(BePt)2

Alexandria ALEX

Alex-ID: agm002912290 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti(BePt)2
Alex-ID
agm002912290
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
67.58
ų
Cell a
3.3066
Å
Cell b
3.3066
Å
Cell c
6.6083
Å
α angle
75.51
°
β angle
75.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(BePt)2
Be
2.00 · 40.0%
Pt
2.00 · 40.0%
Ti
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.5999
eV/atom
Corrected total energy
-30.5227
eV
Raw total energy
-30.5227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
2.8783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Be2Pt TiBePt TiBe2Pt3

Computed at

2017-06-25 09:25:41

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: agm002912290).

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 agm002912290
data_agm002912290
_cell_length_a     3.30663
_cell_length_b     3.30663
_cell_length_c     6.60834
_cell_angle_alpha  75.51145
_cell_angle_beta   75.51145
_cell_angle_gamma  90.00000
_cell_volume       67.58056
_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
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.38808 0.38808 0.22385 1.00000
  Pt2 Pt 0.61192 0.61192 0.77615 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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