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Ti2BeP

Alexandria ALEX

Alex-ID: agm003628811 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ti2BeP
Alex-ID
agm003628811
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
105.01
ų
Cell a
3.3925
Å
Cell b
4.8295
Å
Cell c
6.8439
Å
α angle
110.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2BeP
Ti
4.00 · 50.0%
Be
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8712
eV/atom
Corrected total energy
-56.8215
eV
Raw total energy
-56.8215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
5.3027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Ti2BeP

Computed at

2022-04-14 04:48:33.688953

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: agm003628811).

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 agm003628811
data_agm003628811
_cell_length_a     3.39250
_cell_length_b     4.82946
_cell_length_c     6.84395
_cell_angle_alpha  110.52872
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.01004
_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 0.75000 0.20606 0.42717 1.00000
  Ti2 Ti 0.25000 0.79394 0.57283 1.00000
  Ti3 Ti 0.25000 0.79613 0.07391 1.00000
  Ti4 Ti 0.75000 0.20387 0.92609 1.00000
  Be1 Be 0.75000 0.64969 0.28609 1.00000
  Be2 Be 0.25000 0.35031 0.71391 1.00000
  P1 P 0.25000 0.36176 0.21467 1.00000
  P2 P 0.75000 0.63824 0.78533 1.00000
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