RbMnCr(PO3)6

Alexandria ALEX

Alex-ID: agm011062095 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

RbMnCr(PO3)6

Alex-ID

agm011062095

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

422.65

Å³

Cell a

6.4627

Cell b

8.5748

Cell c

8.5774

α angle

103.83

β angle

104.57

γ angle

104.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbMnCr(PO3)6

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0135

eV/atom

Formation energy

-2.6217

eV/atom

Corrected total energy

-212.2528

Raw total energy

-195.9177

Electronic Structure

Indirect band gap

1.1890

Direct band gap

1.4215

DOS at Fermi level

-0.0043

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABCD6E18_0_spg1

Decomposition

RbMn(PO3)3 Cr(PO3)3

Computed at

2024-07-25 12:52:36.726444

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: agm011062095).

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 agm011062095
data_agm011062095
_cell_length_a     6.46272
_cell_length_b     8.57482
_cell_length_c     8.57742
_cell_angle_alpha  103.83139
_cell_angle_beta   104.56674
_cell_angle_gamma  104.13231
_cell_volume       422.64864
_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 0.38856 0.03807 0.05387 1.00000
  Mn1 Mn 0.98974 0.77242 0.22056 1.00000
  Cr1 Cr 0.00384 0.22150 0.77503 1.00000
  P1 P 0.90052 0.81762 0.59357 1.00000
  P2 P 0.90454 0.58750 0.81007 1.00000
  P3 P 0.10668 0.18956 0.41056 1.00000
  P4 P 0.10237 0.40717 0.18116 1.00000
  P5 P 0.49794 0.72384 0.28599 1.00000
  P6 P 0.50677 0.28430 0.71919 1.00000
  O1 O 0.88990 0.64690 0.64552 1.00000
  O2 O 0.09697 0.35015 0.34756 1.00000
  O3 O 0.05334 0.82710 0.48976 1.00000
  O4 O 0.04158 0.46725 0.80562 1.00000
  O5 O 0.96414 0.18144 0.52588 1.00000
  O6 O 0.93796 0.50174 0.15847 1.00000
  O7 O 0.34430 0.82826 0.27637 1.00000
  O8 O 0.34091 0.25839 0.81483 1.00000
  O9 O 0.66951 0.18483 0.73679 1.00000
  O10 O 0.64503 0.73260 0.17730 1.00000
  O11 O 0.95613 0.97019 0.74892 1.00000
  O12 O 0.98135 0.74163 0.96118 1.00000
  O13 O 0.05308 0.04130 0.25800 1.00000
  O14 O 0.07328 0.25710 0.03127 1.00000
  O15 O 0.63992 0.77192 0.48516 1.00000
  O16 O 0.64203 0.48318 0.77487 1.00000
  O17 O 0.37277 0.24370 0.52127 1.00000
  O18 O 0.36186 0.52492 0.24585 1.00000

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