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BaTiAl(P2O7)2

Alexandria ALEX

Alex-ID: agm011024702 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaTiAl(P2O7)2
Alex-ID
agm011024702
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
281.39
ų
Cell a
4.9106
Å
Cell b
7.2361
Å
Cell c
8.1639
Å
α angle
91.57
°
β angle
89.66
°
γ angle
103.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTiAl(P2O7)2
Ba
1.00 · 4.8%
Ti
1.00 · 4.8%
Al
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-2.9806
eV/atom
Corrected total energy
-167.2110
eV
Raw total energy
-157.3790
eV

Electronic Structure

Indirect band gap
0.3098
eV
Direct band gap
0.3369
eV
DOS at Fermi level
2.5716
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

BaTi(PO4)2 AlPO4 Al(PO3)3 P

Computed at

2024-04-08 12:14:21

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: agm011024702).

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 agm011024702
data_agm011024702
_cell_length_a     4.91060
_cell_length_b     7.23614
_cell_length_c     8.16386
_cell_angle_alpha  91.56865
_cell_angle_beta   89.66228
_cell_angle_gamma  103.98104
_cell_volume       281.39324
_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
  Ba1 Ba 0.87170 0.22684 0.03243 1.00000
  Ti1 Ti 0.79117 0.26620 0.49366 1.00000
  Al1 Al 0.21891 0.73854 0.99303 1.00000
  P1 P 0.61774 0.52302 0.79435 1.00000
  P2 P 0.74660 0.85767 0.23843 1.00000
  P3 P 0.26588 0.11950 0.73756 1.00000
  P4 P 0.38731 0.49295 0.29919 1.00000
  O1 O 0.99806 0.18083 0.69586 1.00000
  O2 O 0.83203 0.04222 0.33963 1.00000
  O3 O 0.87273 0.56983 0.91065 1.00000
  O4 O 0.69527 0.49287 0.61774 1.00000
  O5 O 0.57649 0.35153 0.29177 1.00000
  O6 O 0.44479 0.09201 0.59139 1.00000
  O7 O 0.45004 0.30333 0.85299 1.00000
  O8 O 0.57601 0.69860 0.35771 1.00000
  O9 O 0.54650 0.88238 0.09902 1.00000
  O10 O 0.41805 0.65076 0.82211 1.00000
  O11 O 0.27630 0.52017 0.12736 1.00000
  O12 O 0.14946 0.43517 0.42164 1.00000
  O13 O 0.20462 0.96409 0.86630 1.00000
  O14 O 0.00473 0.80459 0.16728 1.00000
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