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BaAlFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011024554 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaAlFe(P2O7)2
Alex-ID
agm011024554
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
305.63
ų
Cell a
4.8087
Å
Cell b
7.3473
Å
Cell c
9.3249
Å
α angle
99.66
°
β angle
92.85
°
γ angle
108.77
°

Composition

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

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-2.8209
eV/atom
Corrected total energy
-164.4252
eV
Raw total energy
-151.8602
eV

Electronic Structure

Indirect band gap
2.3041
eV
Direct band gap
2.3052
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0456
μB

Additional Information

Prototype ID

ABCD4E14_13_spg1

Decomposition

BaFe2(P2O7)2 BaAl2(P2O7)2

Computed at

2024-04-08 12:17:46

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: agm011024554).

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 agm011024554
data_agm011024554
_cell_length_a     4.80874
_cell_length_b     7.34735
_cell_length_c     9.32493
_cell_angle_alpha  99.65513
_cell_angle_beta   92.84800
_cell_angle_gamma  108.76609
_cell_volume       305.62900
_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 0.65045 0.21773 0.84831 1.00000
  Al1 Al 0.50544 0.70328 0.02050 1.00000
  Fe1 Fe 0.57924 0.35192 0.43901 1.00000
  P1 P 0.90776 0.50737 0.18150 1.00000
  P2 P 0.06494 0.84395 0.84180 1.00000
  P3 P 0.90438 0.11953 0.24386 1.00000
  P4 P 0.16140 0.51181 0.68048 1.00000
  O1 O 0.23260 0.19780 0.29909 1.00000
  O2 O 0.06668 0.03878 0.80740 1.00000
  O3 O 0.65498 0.51163 0.07583 1.00000
  O4 O 0.84734 0.54168 0.34230 1.00000
  O5 O 0.84427 0.37394 0.62279 1.00000
  O6 O 0.71441 0.13343 0.36824 1.00000
  O7 O 0.87091 0.27274 0.13706 1.00000
  O8 O 0.15116 0.73142 0.69175 1.00000
  O9 O 0.33138 0.87475 0.95485 1.00000
  O10 O 0.21142 0.62685 0.15057 1.00000
  O11 O 0.23234 0.48375 0.83728 1.00000
  O12 O 0.37904 0.49032 0.57183 1.00000
  O13 O 0.79663 0.91903 0.14491 1.00000
  O14 O 0.76844 0.71511 0.87389 1.00000
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