RbTiMn(PO3)6

Alexandria ALEX

Alex-ID: agm011069822 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

RbTiMn(PO3)6

Alex-ID

agm011069822

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

434.46

Å³

Cell a

6.5558

Cell b

8.6378

Cell c

8.6380

α angle

103.68

β angle

105.05

γ angle

103.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbTiMn(PO3)6

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0267

eV/atom

Formation energy

-2.7028

eV/atom

Corrected total energy

-212.7152

Raw total energy

-198.3931

Electronic Structure

Indirect band gap

0.0418

Direct band gap

0.1074

DOS at Fermi level

5.6516

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABCD6E18_0_spg1

Decomposition

RbMn(PO3)3 MnP4O11 TiP2O7 RbPO3 P

Computed at

2025-02-07 17:26:28

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: agm011069822).

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 agm011069822
data_agm011069822
_cell_length_a     6.55579
_cell_length_b     8.63781
_cell_length_c     8.63800
_cell_angle_alpha  103.68058
_cell_angle_beta   105.05347
_cell_angle_gamma  103.94974
_cell_volume       434.45717
_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 0.37504 0.03270 0.05146 1.00000
  Ti1 Ti 0.00404 0.22158 0.77528 1.00000
  Mn1 Mn 0.98790 0.77111 0.22088 1.00000
  P1 P 0.89678 0.81385 0.59168 1.00000
  P2 P 0.89682 0.58898 0.81050 1.00000
  P3 P 0.11346 0.19023 0.40985 1.00000
  P4 P 0.11000 0.40984 0.18453 1.00000
  P5 P 0.49779 0.72340 0.28628 1.00000
  P6 P 0.50778 0.28558 0.71812 1.00000
  O1 O 0.88183 0.64522 0.64508 1.00000
  O2 O 0.10413 0.34982 0.34767 1.00000
  O3 O 0.04423 0.81836 0.48652 1.00000
  O4 O 0.03355 0.47086 0.80981 1.00000
  O5 O 0.97798 0.18637 0.52747 1.00000
  O6 O 0.94766 0.50393 0.16203 1.00000
  O7 O 0.34104 0.82336 0.27250 1.00000
  O8 O 0.34365 0.25968 0.81101 1.00000
  O9 O 0.67085 0.18863 0.73610 1.00000
  O10 O 0.64468 0.73188 0.18032 1.00000
  O11 O 0.96031 0.96704 0.74546 1.00000
  O12 O 0.96740 0.74189 0.96011 1.00000
  O13 O 0.05698 0.04086 0.25971 1.00000
  O14 O 0.08105 0.26219 0.03442 1.00000
  O15 O 0.63947 0.77538 0.48548 1.00000
  O16 O 0.63790 0.48324 0.77271 1.00000
  O17 O 0.37627 0.24268 0.51979 1.00000
  O18 O 0.36642 0.52592 0.24983 1.00000

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