Li6CrNiP2(CO7)2

Alexandria ALEX

Alex-ID: agm005256489 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Li6CrNiP2(CO7)2

Alex-ID

agm005256489

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

274.04

Å³

Cell a

6.4243

Cell b

4.9985

Cell c

8.5768

α angle

84.27

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li6CrNiP2(CO7)2

6.00 · 23.1%

1.00 · 3.8%

2.00 · 7.7%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.0655

eV/atom

Formation energy

-2.3163

eV/atom

Corrected total energy

-185.7976

Raw total energy

-171.7886

Electronic Structure

Indirect band gap

2.0423

Direct band gap

2.0839

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABC2D2E6F14_0_spg6

Decomposition

LiCr(CO3)2 Li3Cr2(PO4)3 NiCO3 Li3PO4 Ni

Computed at

2023-05-10 14:30:43.831856

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: agm005256489).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005256489
data_agm005256489
_cell_length_a     6.42432
_cell_length_b     4.99854
_cell_length_c     8.57680
_cell_angle_alpha  84.27151
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.04463
_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 0.50000 0.79836 0.10560 1.00000
  Li2 Li 0.73414 0.27984 0.27190 1.00000
  Li3 Li 0.26586 0.27984 0.27190 1.00000
  Li4 Li 0.23097 0.72661 0.72901 1.00000
  Li5 Li 0.76903 0.72661 0.72901 1.00000
  Li6 Li 0.00000 0.20120 0.88863 1.00000
  Cr1 Cr 0.00000 0.79984 0.33489 1.00000
  Ni1 Ni 0.50000 0.20441 0.66800 1.00000
  P1 P 0.50000 0.73347 0.41491 1.00000
  P2 P 0.00000 0.26585 0.59274 1.00000
  C1 C 0.00000 0.67787 0.03711 1.00000
  C2 C 0.50000 0.32116 0.95537 1.00000
  O1 O 0.00000 0.93033 0.05331 1.00000
  O2 O 0.50000 0.39742 0.09596 1.00000
  O3 O 0.00000 0.50792 0.16515 1.00000
  O4 O 0.68606 0.84006 0.30920 1.00000
  O5 O 0.31394 0.84006 0.30920 1.00000
  O6 O 0.00000 0.17757 0.42495 1.00000
  O7 O 0.50000 0.41909 0.43588 1.00000
  O8 O 0.00000 0.57725 0.58275 1.00000
  O9 O 0.50000 0.83697 0.57733 1.00000
  O10 O 0.81145 0.15023 0.69235 1.00000
  O11 O 0.18855 0.15023 0.69235 1.00000
  O12 O 0.50000 0.49845 0.83183 1.00000
  O13 O 0.00000 0.58875 0.90049 1.00000
  O14 O 0.50000 0.07062 0.93017 1.00000

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