RbMgTi(PO3)6

Alexandria ALEX

Alex-ID: agm011055366 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

RbMgTi(PO3)6

Alex-ID

agm011055366

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

424.18

Å³

Cell a

6.4816

Cell b

8.5568

Cell c

8.5653

α angle

104.06

β angle

104.36

γ angle

103.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbMgTi(PO3)6

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0192

eV/atom

Formation energy

-2.7938

eV/atom

Corrected total energy

-207.5953

Raw total energy

-194.9541

Electronic Structure

Indirect band gap

0.0188

Direct band gap

0.0914

DOS at Fermi level

5.7174

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

ABCD6E18_0_spg1

Decomposition

RbMg(PO3)3 MgP4O11 TiP2O7 RbPO3 P

Computed at

2024-12-03 20:32:06

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: agm011055366).

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 agm011055366
data_agm011055366
_cell_length_a     6.48157
_cell_length_b     8.55678
_cell_length_c     8.56531
_cell_angle_alpha  104.06363
_cell_angle_beta   104.36131
_cell_angle_gamma  103.44644
_cell_volume       424.18111
_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 0.37846 0.02960 0.04670 1.00000
  Mg1 Mg 0.99314 0.77381 0.22125 1.00000
  Ti1 Ti 0.00234 0.22153 0.77676 1.00000
  P1 P 0.89595 0.81264 0.58793 1.00000
  P2 P 0.89499 0.59195 0.81432 1.00000
  P3 P 0.11220 0.18726 0.40850 1.00000
  P4 P 0.11189 0.41326 0.18661 1.00000
  P5 P 0.50054 0.72203 0.28442 1.00000
  P6 P 0.50561 0.28628 0.71764 1.00000
  O1 O 0.88813 0.64688 0.64761 1.00000
  O2 O 0.10292 0.34931 0.34820 1.00000
  O3 O 0.03872 0.81405 0.47626 1.00000
  O4 O 0.03505 0.47340 0.81591 1.00000
  O5 O 0.97380 0.18448 0.52685 1.00000
  O6 O 0.95763 0.51699 0.17103 1.00000
  O7 O 0.33472 0.81726 0.26572 1.00000
  O8 O 0.34102 0.26202 0.81311 1.00000
  O9 O 0.66886 0.18707 0.73709 1.00000
  O10 O 0.65837 0.73538 0.18432 1.00000
  O11 O 0.96258 0.96699 0.74352 1.00000
  O12 O 0.95794 0.74411 0.96577 1.00000
  O13 O 0.05902 0.03519 0.25922 1.00000
  O14 O 0.07336 0.26135 0.03470 1.00000
  O15 O 0.63559 0.77462 0.48632 1.00000
  O16 O 0.63381 0.48481 0.77078 1.00000
  O17 O 0.37594 0.24063 0.51843 1.00000
  O18 O 0.37239 0.52169 0.24562 1.00000

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