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RbMgAlCo2Si3(O5F)2

Alexandria ALEX

Alex-ID: agm010258503 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbMgAlCo2Si3(O5F)2
Alex-ID
agm010258503
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.22
ų
Cell a
5.3728
Å
Cell b
5.3784
Å
Cell c
10.7119
Å
α angle
99.71
°
β angle
85.37
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgAlCo2Si3(O5F)2
Rb
1.00 · 5.0%
Mg
1.00 · 5.0%
Al
1.00 · 5.0%
Co
2.00 · 10.0%
Si
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-2.9460
eV/atom
Corrected total energy
-148.1679
eV
Raw total energy
-137.3970
eV

Electronic Structure

Indirect band gap
2.8489
eV
Direct band gap
2.8491
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0300
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

RbAlSi3O8 CoO MgF2

Computed at

2024-12-05 13:36:02

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: agm010258503).

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 agm010258503
data_agm010258503
_cell_length_a     5.37276
_cell_length_b     5.37843
_cell_length_c     10.71194
_cell_angle_alpha  99.71321
_cell_angle_beta   85.37022
_cell_angle_gamma  120.00111
_cell_volume       264.22388
_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 0.99924 0.50727 0.02457 1.00000
  Mg1 Mg 0.33893 0.66563 0.49545 1.00000
  Al1 Al 0.66890 0.91350 0.23532 1.00000
  Co1 Co 0.99899 0.00637 0.49671 1.00000
  Co2 Co 0.65509 0.32171 0.49529 1.00000
  Si1 Si 0.33424 0.24415 0.23050 1.00000
  Si2 Si 0.33045 0.08505 0.76178 1.00000
  Si3 Si 0.66403 0.75039 0.76122 1.00000
  O1 O 0.01279 0.01349 0.17598 1.00000
  O2 O 0.99762 0.93778 0.81776 1.00000
  O3 O 0.54694 0.11765 0.17707 1.00000
  O4 O 0.44332 0.54799 0.17727 1.00000
  O5 O 0.49789 0.93666 0.81707 1.00000
  O6 O 0.49887 0.43717 0.81804 1.00000
  O7 O 0.66688 0.96809 0.40323 1.00000
  O8 O 0.33241 0.29957 0.39016 1.00000
  O9 O 0.32822 0.03163 0.60784 1.00000
  O10 O 0.66100 0.69699 0.60729 1.00000
  F1 F 0.00694 0.63364 0.40480 1.00000
  F2 F 0.01726 0.38529 0.60266 1.00000
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