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Li3ZnFe(P2O7)2

Alexandria ALEX

Alex-ID: agm010547293 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li3ZnFe(P2O7)2
Alex-ID
agm010547293
Elements
5
Sites
23
Space group
P1 (#1)
Crystal system
triclinic
Volume
278.83
ų
Cell a
5.0272
Å
Cell b
7.1114
Å
Cell c
8.3070
Å
α angle
88.22
°
β angle
88.85
°
γ angle
69.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ZnFe(P2O7)2
Li
3.00 · 13.0%
Zn
1.00 · 4.3%
Fe
1.00 · 4.3%
P
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-2.5749
eV/atom
Corrected total energy
-165.7589
eV
Raw total energy
-153.1939
eV

Electronic Structure

Indirect band gap
2.5645
eV
Direct band gap
2.5805
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0098
μB

Additional Information

Prototype ID

ABC3D4E14_0_spg1

Decomposition

LiFeP2O7 LiZnPO4 LiPO3

Computed at

2024-05-08 14:25:06.697593

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: agm010547293).

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 agm010547293
data_agm010547293
_cell_length_a     5.02724
_cell_length_b     7.11138
_cell_length_c     8.30698
_cell_angle_alpha  88.21655
_cell_angle_beta   88.84717
_cell_angle_gamma  69.94966
_cell_volume       278.83119
_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
  Li1 Li 0.81530 0.65824 0.85419 1.00000
  Li2 Li 0.71242 0.09749 0.16258 1.00000
  Li3 Li 0.18560 0.34464 0.35939 1.00000
  Zn1 Zn 0.18234 0.26148 0.97304 1.00000
  Fe1 Fe 0.78212 0.73067 0.50469 1.00000
  P1 P 0.61950 0.51998 0.19038 1.00000
  P2 P 0.77072 0.08004 0.78165 1.00000
  P3 P 0.21405 0.91417 0.28993 1.00000
  P4 P 0.39150 0.48029 0.68082 1.00000
  O1 O 0.93047 0.88580 0.33227 1.00000
  O2 O 0.82527 0.88159 0.69562 1.00000
  O3 O 0.80845 0.49360 0.04107 1.00000
  O4 O 0.78393 0.52405 0.34443 1.00000
  O5 O 0.60497 0.59162 0.67553 1.00000
  O6 O 0.39976 0.90883 0.43375 1.00000
  O7 O 0.38447 0.74263 0.16603 1.00000
  O8 O 0.56840 0.24462 0.65579 1.00000
  O9 O 0.60450 0.08074 0.94021 1.00000
  O10 O 0.46722 0.36846 0.20685 1.00000
  O11 O 0.23485 0.49943 0.84199 1.00000
  O12 O 0.18935 0.53267 0.53624 1.00000
  O13 O 0.14122 0.11314 0.19328 1.00000
  O14 O 0.03876 0.12638 0.80598 1.00000
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