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RbCa(PO3)2

Alexandria ALEX

Alex-ID: agm004945293 · Space group: C2/c (#15)

Basic Information

Formula
RbCa(PO3)2
Alex-ID
agm004945293
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
299.80
ų
Cell a
7.1616
Å
Cell b
7.1616
Å
Cell c
6.0846
Å
α angle
101.43
°
β angle
101.43
°
γ angle
88.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa(PO3)2
Rb
2.00 · 10.0%
Ca
2.00 · 10.0%
P
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2842
eV/atom
Formation energy
-2.6395
eV/atom
Corrected total energy
-139.8668
eV
Raw total energy
-131.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
2.4894
Total magnetisation
0.8903
μB

Additional Information

Prototype ID

ABC2D6_395_spg15

Decomposition

Rb2CaP2O7 RbCa(PO3)3 Ca2P2O7 P

Computed at

2022-07-31 00:24:46.861897

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: agm004945293).

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 agm004945293
data_agm004945293
_cell_length_a     7.16163
_cell_length_b     7.16163
_cell_length_c     6.08464
_cell_angle_alpha  101.43201
_cell_angle_beta   101.43201
_cell_angle_gamma  88.30007
_cell_volume       299.79981
_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 0.18733 0.81267 0.25000 1.00000
  Rb2 Rb 0.81267 0.18733 0.75000 1.00000
  Ca1 Ca 0.61483 0.38517 0.25000 1.00000
  Ca2 Ca 0.38517 0.61483 0.75000 1.00000
  P1 P 0.29275 0.14451 0.77866 1.00000
  P2 P 0.85549 0.70725 0.72134 1.00000
  P3 P 0.70725 0.85549 0.22134 1.00000
  P4 P 0.14451 0.29275 0.27866 1.00000
  O1 O 0.94346 0.37287 0.23417 1.00000
  O2 O 0.62713 0.05654 0.26583 1.00000
  O3 O 0.05654 0.62713 0.76583 1.00000
  O4 O 0.37287 0.94346 0.73417 1.00000
  O5 O 0.18671 0.15131 0.05272 1.00000
  O6 O 0.84869 0.81329 0.44728 1.00000
  O7 O 0.81329 0.84869 0.94728 1.00000
  O8 O 0.15131 0.18671 0.55272 1.00000
  O9 O 0.30685 0.44461 0.36512 1.00000
  O10 O 0.55539 0.69315 0.13488 1.00000
  O11 O 0.69315 0.55539 0.63488 1.00000
  O12 O 0.44461 0.30685 0.86512 1.00000
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