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Li2CrFe2Ni(AsO4)4

Alexandria ALEX

Alex-ID: agm010289061 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li2CrFe2Ni(AsO4)4
Alex-ID
agm010289061
Elements
6
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.79
ų
Cell a
4.9405
Å
Cell b
5.8857
Å
Cell c
10.3815
Å
α angle
90.24
°
β angle
90.12
°
γ angle
91.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CrFe2Ni(AsO4)4
Li
2.00 · 7.7%
Cr
1.00 · 3.8%
Fe
2.00 · 7.7%
Ni
1.00 · 3.8%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
-1.6920
eV/atom
Corrected total energy
-178.0826
eV
Raw total energy
-157.2029
eV

Electronic Structure

Indirect band gap
1.7869
eV
Direct band gap
1.7869
eV
DOS at Fermi level
0.0000
Total magnetisation
-2.0934
μB

Additional Information

Prototype ID

ABC2D2E4F16_1_spg1

Decomposition

LiFeAs2O7 Li2Cr3AsO8 Ni3(AsO4)2 Fe2Ni(AsO4)2 Li3AsO4 As2O3

Computed at

2024-08-08 05:14:18.044742

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: agm010289061).

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 agm010289061
data_agm010289061
_cell_length_a     4.94054
_cell_length_b     5.88570
_cell_length_c     10.38148
_cell_angle_alpha  90.23599
_cell_angle_beta   90.12043
_cell_angle_gamma  91.32849
_cell_volume       301.79371
_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 0.99968 0.50052 0.99780 1.00000
  Li2 Li 0.49832 0.99825 0.50382 1.00000
  Cr1 Cr 0.48875 0.74293 0.22792 1.00000
  Fe1 Fe 0.97627 0.24248 0.26605 1.00000
  Fe2 Fe 0.51575 0.25670 0.77220 1.00000
  Ni1 Ni 0.02540 0.75829 0.73368 1.00000
  As1 As 0.92765 0.74372 0.40684 1.00000
  As2 As 0.56533 0.75751 0.90862 1.00000
  As3 As 0.43558 0.24187 0.08626 1.00000
  As4 As 0.06998 0.25579 0.59869 1.00000
  O1 O 0.82385 0.76404 0.56185 1.00000
  O2 O 0.74872 0.96136 0.32773 1.00000
  O3 O 0.76057 0.52902 0.31902 1.00000
  O4 O 0.72260 0.24727 0.61168 1.00000
  O5 O 0.77793 0.25206 0.09294 1.00000
  O6 O 0.72060 0.98214 0.82616 1.00000
  O7 O 0.73316 0.53113 0.83153 1.00000
  O8 O 0.69442 0.73957 0.06234 1.00000
  O9 O 0.30875 0.25899 0.93103 1.00000
  O10 O 0.26739 0.46719 0.16335 1.00000
  O11 O 0.28152 0.01998 0.17133 1.00000
  O12 O 0.22330 0.74866 0.90475 1.00000
  O13 O 0.27161 0.75370 0.39255 1.00000
  O14 O 0.23800 0.46995 0.68559 1.00000
  O15 O 0.25451 0.03777 0.67365 1.00000
  O16 O 0.17036 0.23911 0.44261 1.00000
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