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RbTmP3HO10

Alexandria ALEX

Alex-ID: agm006336752 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbTmP3HO10
Alex-ID
agm006336752
Elements
5
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
432.20
ų
Cell a
6.9250
Å
Cell b
7.7189
Å
Cell c
8.6892
Å
α angle
74.95
°
β angle
75.07
°
γ angle
82.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTmP3HO10
Rb
2.00 · 6.3%
Tm
2.00 · 6.3%
P
6.00 · 18.8%
H
2.00 · 6.3%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-2.8733
eV/atom
Corrected total energy
-240.9261
eV
Raw total energy
-226.8803
eV

Electronic Structure

Indirect band gap
5.4311
eV
Direct band gap
5.4916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E10_16_spg2

Decomposition

RbP2H5O8 RbTmP2O7 Tm(PO3)3 RbPO3

Computed at

2025-01-04 09:10:47

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: agm006336752).

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 agm006336752
data_agm006336752
_cell_length_a     6.92497
_cell_length_b     7.71889
_cell_length_c     8.68919
_cell_angle_alpha  74.94749
_cell_angle_beta   75.06676
_cell_angle_gamma  82.20467
_cell_volume       432.20240
_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 0.30384 0.28525 0.97065 1.00000
  Rb2 Rb 0.69616 0.71475 0.02935 1.00000
  Tm1 Tm 0.72675 0.62943 0.50874 1.00000
  Tm2 Tm 0.27325 0.37057 0.49126 1.00000
  P1 P 0.82719 0.31276 0.34393 1.00000
  P2 P 0.83879 0.24237 0.79845 1.00000
  P3 P 0.16121 0.75763 0.20155 1.00000
  P4 P 0.34770 0.95798 0.37423 1.00000
  P5 P 0.17281 0.68724 0.65607 1.00000
  P6 P 0.65230 0.04202 0.62577 1.00000
  H1 H 0.17826 0.77741 0.93470 1.00000
  H2 H 0.82174 0.22259 0.06530 1.00000
  O1 O 0.76791 0.16695 0.98890 1.00000
  O2 O 0.96930 0.37322 0.42584 1.00000
  O3 O 0.45816 0.15585 0.64957 1.00000
  O4 O 0.37096 0.56888 0.61969 1.00000
  O5 O 0.64807 0.84069 0.65857 1.00000
  O6 O 0.78413 0.10540 0.44212 1.00000
  O7 O 0.21475 0.92893 0.25714 1.00000
  O8 O 0.09465 0.69003 0.83438 1.00000
  O9 O 0.21587 0.89460 0.55788 1.00000
  O10 O 0.54184 0.84415 0.35043 1.00000
  O11 O 0.78525 0.07107 0.74286 1.00000
  O12 O 0.35193 0.15931 0.34143 1.00000
  O13 O 0.93755 0.74264 0.25860 1.00000
  O14 O 0.90535 0.30997 0.16562 1.00000
  O15 O 0.29535 0.59286 0.25798 1.00000
  O16 O 0.70465 0.40714 0.74202 1.00000
  O17 O 0.03070 0.62678 0.57416 1.00000
  O18 O 0.62904 0.43112 0.38031 1.00000
  O19 O 0.06245 0.25736 0.74140 1.00000
  O20 O 0.23209 0.83305 0.01110 1.00000
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