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RbMgP2O

Alexandria ALEX

Alex-ID: agm002117293 · Space group: Cm (#8)

Basic Information

Formula
RbMgP2O
Alex-ID
agm002117293
Elements
4
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
116.02
ų
Cell a
4.1242
Å
Cell b
4.1328
Å
Cell c
7.3293
Å
α angle
75.36
°
β angle
75.81
°
γ angle
78.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgP2O
Rb
1.00 · 20.0%
Mg
1.00 · 20.0%
P
2.00 · 40.0%
O
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5299
eV/atom
Formation energy
-0.9442
eV/atom
Corrected total energy
-23.0612
eV
Raw total energy
-22.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2435
eV
DOS at Fermi level
2.4814
Total magnetisation
0.3766
μB

Additional Information

Prototype ID

ABCD2_1351_spg8

Decomposition

Rb2P3 Rb3P7 MgO

Computed at

2021-11-12 15:48:52.589400

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: agm002117293).

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 agm002117293
data_agm002117293
_cell_length_a     4.12415
_cell_length_b     4.13280
_cell_length_c     7.32933
_cell_angle_alpha  75.35558
_cell_angle_beta   75.81352
_cell_angle_gamma  78.82774
_cell_volume       116.01629
_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 0.51331 0.02301 0.55245 1.00000
  Mg1 Mg 0.58726 0.10933 0.03673 1.00000
  P1 P 0.05078 0.56793 0.23583 1.00000
  P2 P 0.02489 0.54864 0.94372 1.00000
  O1 O 0.29791 0.81670 0.24774 1.00000
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