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RbGaFeNi2Ge3(O5F)2

Alexandria ALEX

Alex-ID: agm010267802 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbGaFeNi2Ge3(O5F)2
Alex-ID
agm010267802
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.00
ų
Cell a
5.5120
Å
Cell b
5.5165
Å
Cell c
11.0661
Å
α angle
85.33
°
β angle
80.76
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGaFeNi2Ge3(O5F)2
Rb
1.00 · 5.0%
Ga
1.00 · 5.0%
Fe
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
0.0000
eV/atom
Formation energy
-2.0599
eV/atom
Corrected total energy
-131.5010
eV
Raw total energy
-117.4171
eV

Electronic Structure

Indirect band gap
1.7851
eV
Direct band gap
1.8401
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

RbGaNi3Ge3(O5F)2 RbGaFe2NiGe3(O5F)2

Computed at

2024-07-22 07:50:08.157036

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: agm010267802).

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 agm010267802
data_agm010267802
_cell_length_a     5.51201
_cell_length_b     5.51654
_cell_length_c     11.06608
_cell_angle_alpha  85.32881
_cell_angle_beta   80.76115
_cell_angle_gamma  60.12946
_cell_volume       288.00145
_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
  Rb1 Rb 0.50148 0.00476 0.98399 1.00000
  Ga1 Ga 0.24452 0.67036 0.76241 1.00000
  Fe1 Fe 0.32913 0.33906 0.50823 1.00000
  Ni1 Ni 0.00591 0.99757 0.50365 1.00000
  Ni2 Ni 0.66675 0.65850 0.50399 1.00000
  Ge1 Ge 0.90746 0.33350 0.76669 1.00000
  Ge2 Ge 0.75435 0.33275 0.24088 1.00000
  Ge3 Ge 0.08213 0.66964 0.24097 1.00000
  O1 O 0.95967 0.00846 0.82622 1.00000
  O2 O 0.00096 0.00109 0.17357 1.00000
  O3 O 0.56566 0.58967 0.82627 1.00000
  O4 O 0.15120 0.40052 0.82047 1.00000
  O5 O 0.43811 0.43934 0.17819 1.00000
  O6 O 0.87857 0.56211 0.17365 1.00000
  O7 O 0.30443 0.67299 0.59105 1.00000
  O8 O 0.95767 0.33092 0.60005 1.00000
  O9 O 0.71327 0.32693 0.40122 1.00000
  O10 O 0.02118 0.67489 0.40115 1.00000
  F1 F 0.64981 0.98495 0.59140 1.00000
  F2 F 0.36774 0.00198 0.40595 1.00000
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