RbMo2(P2O7)2

Alexandria ALEX

Alex-ID: agm020051882 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

RbMo2(P2O7)2

Alex-ID

agm020051882

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

303.15

Å³

Cell a

5.0158

Cell b

7.3751

Cell c

8.4323

α angle

89.67

β angle

93.99

γ angle

103.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbMo2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0047

eV/atom

Formation energy

-2.5866

eV/atom

Corrected total energy

-168.0037

Raw total energy

-151.1096

Electronic Structure

Indirect band gap

1.1269

Direct band gap

1.3648

DOS at Fermi level

-0.0080

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB2C4D14_27_spg1

Decomposition

MoP2O7 RbMoP2O7

Computed at

2024-12-19 20:14:17

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: agm020051882).

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 agm020051882
data_agm020051882
_cell_length_a     5.01581
_cell_length_b     7.37515
_cell_length_c     8.43230
_cell_angle_alpha  89.66820
_cell_angle_beta   93.99399
_cell_angle_gamma  103.02917
_cell_volume       303.14598
_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 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  P1 P 0.38111 0.26175 0.30169 1.00000
  P2 P 0.61889 0.73825 0.69831 1.00000
  P3 P 0.98335 0.10624 0.74612 1.00000
  P4 P 0.01665 0.89376 0.25388 1.00000
  O1 O 0.22418 0.02939 0.81947 1.00000
  O2 O 0.77582 0.97061 0.18053 1.00000
  O3 O 0.19213 0.84902 0.11960 1.00000
  O4 O 0.80787 0.15098 0.88040 1.00000
  O5 O 0.21195 0.05609 0.35960 1.00000
  O6 O 0.78805 0.94391 0.64040 1.00000
  O7 O 0.19061 0.39602 0.30786 1.00000
  O8 O 0.80939 0.60398 0.69214 1.00000
  O9 O 0.63233 0.30739 0.41542 1.00000
  O10 O 0.36767 0.69261 0.58458 1.00000
  O11 O 0.08042 0.27681 0.64937 1.00000
  O12 O 0.91958 0.72319 0.35063 1.00000
  O13 O 0.43903 0.23632 0.12505 1.00000
  O14 O 0.56097 0.76368 0.87495 1.00000

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