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BaTiFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011019692 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaTiFe(P2O7)2
Alex-ID
agm011019692
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
297.08
ų
Cell a
4.9511
Å
Cell b
7.0685
Å
Cell c
8.8150
Å
α angle
83.67
°
β angle
85.89
°
γ angle
75.92
°

Composition

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

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-2.8673
eV/atom
Corrected total energy
-169.5482
eV
Raw total energy
-156.9831
eV

Electronic Structure

Indirect band gap
1.7332
eV
Direct band gap
1.7411
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

BaFeP2O7 TiP2O7

Computed at

2024-04-09 13:22:21

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: agm011019692).

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 agm011019692
data_agm011019692
_cell_length_a     4.95106
_cell_length_b     7.06845
_cell_length_c     8.81504
_cell_angle_alpha  83.67143
_cell_angle_beta   85.88652
_cell_angle_gamma  75.91950
_cell_volume       297.07869
_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 0.19634 0.24858 0.97012 1.00000
  Ti1 Ti 0.19956 0.25271 0.49964 1.00000
  Fe1 Fe 0.77723 0.77336 0.02198 1.00000
  P1 P 0.35603 0.55063 0.22245 1.00000
  P2 P 0.27493 0.84203 0.75375 1.00000
  P3 P 0.74874 0.15118 0.26902 1.00000
  P4 P 0.60228 0.44967 0.69020 1.00000
  O1 O 0.01965 0.19010 0.32109 1.00000
  O2 O 0.17848 0.02079 0.63387 1.00000
  O3 O 0.11887 0.56555 0.11751 1.00000
  O4 O 0.27122 0.49265 0.38946 1.00000
  O5 O 0.37301 0.33888 0.67142 1.00000
  O6 O 0.55455 0.10785 0.40460 1.00000
  O7 O 0.58492 0.35169 0.17326 1.00000
  O8 O 0.47410 0.68064 0.65216 1.00000
  O9 O 0.44588 0.89965 0.87133 1.00000
  O10 O 0.50215 0.71565 0.19731 1.00000
  O11 O 0.68984 0.40684 0.85419 1.00000
  O12 O 0.83895 0.39911 0.56915 1.00000
  O13 O 0.81619 0.01404 0.14333 1.00000
  O14 O 0.03271 0.76152 0.82405 1.00000
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