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LiCaAlNi2Ge3(O5F)2

Alexandria ALEX

Alex-ID: agm010263241 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiCaAlNi2Ge3(O5F)2
Alex-ID
agm010263241
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.27
ų
Cell a
5.3024
Å
Cell b
5.3112
Å
Cell c
10.1074
Å
α angle
79.66
°
β angle
84.70
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaAlNi2Ge3(O5F)2
Li
1.00 · 5.0%
Ca
1.00 · 5.0%
Al
1.00 · 5.0%
Ni
2.00 · 10.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-2.3657
eV/atom
Corrected total energy
-132.8189
eV
Raw total energy
-121.4680
eV

Electronic Structure

Indirect band gap
1.8417
eV
Direct band gap
1.8537
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9973
μB

Additional Information

Prototype ID

ABCD2E2F3G10_7_spg1

Decomposition

Li2NiGe3O8 Ni2GeO4 Al2Ge(O2F)2 LiAlGeO4 Ca2Ge7O16 CaF2

Computed at

2024-12-03 10:13:05

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: agm010263241).

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 agm010263241
data_agm010263241
_cell_length_a     5.30239
_cell_length_b     5.31122
_cell_length_c     10.10738
_cell_angle_alpha  79.65695
_cell_angle_beta   84.69820
_cell_angle_gamma  59.90552
_cell_volume       242.27234
_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 0.00842 0.49171 0.48995 1.00000
  Ca1 Ca 0.00017 0.99262 0.02223 1.00000
  Al1 Al 0.33451 0.26002 0.21606 1.00000
  Ni1 Ni 0.66380 0.16676 0.49428 1.00000
  Ni2 Ni 0.32982 0.84213 0.49500 1.00000
  Ge1 Ge 0.66430 0.59623 0.21348 1.00000
  Ge2 Ge 0.66592 0.74275 0.78284 1.00000
  Ge3 Ge 0.33497 0.40911 0.78249 1.00000
  O1 O 0.99974 0.56858 0.14451 1.00000
  O2 O 0.00030 0.43742 0.85841 1.00000
  O3 O 0.38365 0.95369 0.14169 1.00000
  O4 O 0.61560 0.33803 0.14176 1.00000
  O5 O 0.61222 0.04910 0.85977 1.00000
  O6 O 0.38744 0.66130 0.86031 1.00000
  O7 O 0.34317 0.19362 0.38865 1.00000
  O8 O 0.66030 0.53671 0.38780 1.00000
  O9 O 0.66204 0.80028 0.61121 1.00000
  O10 O 0.33793 0.46641 0.61075 1.00000
  F1 F 0.00141 0.87246 0.39056 1.00000
  F2 F 0.99430 0.12108 0.60826 1.00000
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