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PaTiBe17

Alexandria ALEX

Alex-ID: agm005753231 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
PaTiBe17
Alex-ID
agm005753231
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
182.92
ų
Cell a
5.7176
Å
Cell b
5.7176
Å
Cell c
5.7176
Å
α angle
82.88
°
β angle
82.88
°
γ angle
82.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTiBe17
Pa
1.00 · 5.3%
Ti
1.00 · 5.3%
Be
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.1104
eV/atom
Corrected total energy
-82.8372
eV
Raw total energy
-82.8371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Ti2Be17 Pa PaBe13

Computed at

2023-07-11 15:49:53.367658

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: agm005753231).

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 agm005753231
data_agm005753231
_cell_length_a     5.71763
_cell_length_b     5.71763
_cell_length_c     5.71763
_cell_angle_alpha  82.87914
_cell_angle_beta   82.87913
_cell_angle_gamma  82.87914
_cell_volume       182.92160
_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
  Pa1 Pa 0.65959 0.65959 0.65959 1.00000
  Ti1 Ti 0.33596 0.33596 0.33596 1.00000
  Be1 Be 0.28335 0.00433 0.71314 1.00000
  Be2 Be 0.71314 0.28335 0.00433 1.00000
  Be3 Be 0.00433 0.71314 0.28335 1.00000
  Be4 Be 0.28335 0.71314 0.00433 1.00000
  Be5 Be 0.00433 0.28335 0.71314 1.00000
  Be6 Be 0.71314 0.00433 0.28335 1.00000
  Be7 Be 0.33896 0.84722 0.33896 1.00000
  Be8 Be 0.33896 0.33896 0.84722 1.00000
  Be9 Be 0.84722 0.33896 0.33896 1.00000
  Be10 Be 0.65480 0.15954 0.65480 1.00000
  Be11 Be 0.65480 0.65480 0.15954 1.00000
  Be12 Be 0.15954 0.65480 0.65480 1.00000
  Be13 Be 0.00104 0.49991 0.00104 1.00000
  Be14 Be 0.00104 0.00104 0.49991 1.00000
  Be15 Be 0.49991 0.00104 0.00104 1.00000
  Be16 Be 0.90727 0.90727 0.90727 1.00000
  Be17 Be 0.09925 0.09925 0.09925 1.00000
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