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Ba2FeP4HO14

Alexandria ALEX

Alex-ID: agm005231408 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba2FeP4HO14
Alex-ID
agm005231408
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.64
ų
Cell a
4.9049
Å
Cell b
7.7372
Å
Cell c
8.7860
Å
α angle
108.32
°
β angle
96.89
°
γ angle
106.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2FeP4HO14
Ba
2.00 · 9.1%
Fe
1.00 · 4.5%
P
4.00 · 18.2%
H
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7976
eV/atom
Corrected total energy
-168.1497
eV
Raw total energy
-155.5846
eV

Electronic Structure

Indirect band gap
2.7405
eV
Direct band gap
2.7505
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9024
μB

Additional Information

Prototype ID

ABC2D4E14_8_spg2

Decomposition

Ba2FeP4HO14

Computed at

2023-05-08 23:14:53.599835

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: agm005231408).

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 agm005231408
data_agm005231408
_cell_length_a     4.90491
_cell_length_b     7.73719
_cell_length_c     8.78600
_cell_angle_alpha  108.32484
_cell_angle_beta   96.89217
_cell_angle_gamma  106.35735
_cell_volume       295.64350
_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 0.35947 0.04182 0.77022 1.00000
  Ba2 Ba 0.66527 0.98361 0.24707 1.00000
  Fe1 Fe 0.50721 0.50790 0.50163 1.00000
  P1 P 0.89386 0.67725 0.87576 1.00000
  P2 P 0.13097 0.33569 0.12821 1.00000
  P3 P 0.95610 0.32194 0.64359 1.00000
  P4 P 0.06320 0.69310 0.36403 1.00000
  H1 H 0.54077 0.53066 0.99573 1.00000
  O1 O 0.84787 0.11990 0.64875 1.00000
  O2 O 0.17048 0.89505 0.35761 1.00000
  O3 O 0.92082 0.46421 0.81622 1.00000
  O4 O 0.09201 0.54856 0.19296 1.00000
  O5 O 0.67794 0.66134 0.99349 1.00000
  O6 O 0.34227 0.35528 0.01536 1.00000
  O7 O 0.18277 0.83348 0.96987 1.00000
  O8 O 0.83501 0.17875 0.04185 1.00000
  O9 O 0.76831 0.71188 0.72359 1.00000
  O10 O 0.25069 0.30404 0.28592 1.00000
  O11 O 0.76181 0.34134 0.50286 1.00000
  O12 O 0.25808 0.67661 0.50691 1.00000
  O13 O 0.27872 0.37975 0.63825 1.00000
  O14 O 0.74175 0.64046 0.37363 1.00000
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