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HEAS Data Platform · Materials Science Database

Fe2P4PbO14

Alexandria ALEX

Alex-ID: agm005279151 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Fe2P4PbO14
Alex-ID
agm005279151
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.44
ų
Cell a
4.8836
Å
Cell b
7.1810
Å
Cell c
8.0357
Å
α angle
89.39
°
β angle
92.82
°
γ angle
106.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2P4PbO14
Fe
2.00 · 9.5%
P
4.00 · 19.0%
Pb
1.00 · 4.8%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4653
eV/atom
Corrected total energy
-163.4594
eV
Raw total energy
-148.1613
eV

Electronic Structure

Indirect band gap
2.5092
eV
Direct band gap
2.5508
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9374
μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

Fe2P4PbO14

Computed at

2023-05-08 19:19:01.571155

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: agm005279151).

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 agm005279151
data_agm005279151
_cell_length_a     4.88360
_cell_length_b     7.18101
_cell_length_c     8.03571
_cell_angle_alpha  89.39204
_cell_angle_beta   92.82220
_cell_angle_gamma  106.08561
_cell_volume       270.44268
_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
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  P1 P 0.38551 0.77341 0.29540 1.00000
  P2 P 0.61449 0.22659 0.70460 1.00000
  P3 P 0.97796 0.38522 0.24893 1.00000
  P4 P 0.02204 0.61478 0.75107 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.48035 0.75867 0.11458 1.00000
  O2 O 0.51965 0.24133 0.88542 1.00000
  O3 O 0.18460 0.90646 0.29284 1.00000
  O4 O 0.81540 0.09354 0.70716 1.00000
  O5 O 0.62703 0.82561 0.42558 1.00000
  O6 O 0.29096 0.55536 0.79729 1.00000
  O7 O 0.70904 0.44464 0.20271 1.00000
  O8 O 0.86948 0.65033 0.90850 1.00000
  O9 O 0.13052 0.34967 0.09150 1.00000
  O10 O 0.08265 0.79438 0.64368 1.00000
  O11 O 0.91735 0.20562 0.35632 1.00000
  O12 O 0.79892 0.44141 0.65041 1.00000
  O13 O 0.20108 0.55859 0.34959 1.00000
  O14 O 0.37297 0.17439 0.57442 1.00000
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