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CsTbBP2HO9

Alexandria ALEX

Alex-ID: agm006347013 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsTbBP2HO9
Alex-ID
agm006347013
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.42
ų
Cell a
5.6779
Å
Cell b
8.7958
Å
Cell c
8.9164
Å
α angle
86.71
°
β angle
86.26
°
γ angle
79.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTbBP2HO9
Cs
2.00 · 6.7%
Tb
2.00 · 6.7%
B
2.00 · 6.7%
P
4.00 · 13.3%
H
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-2.9171
eV/atom
Corrected total energy
-229.2127
eV
Raw total energy
-216.5715
eV

Electronic Structure

Indirect band gap
5.3719
eV
Direct band gap
5.4382
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2F9_0_spg2

Decomposition

CsTbP2O7 CsP(HO2)2 TbPO4 CsB2P2HO9 CsB5O8

Computed at

2025-01-02 13:41:58

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: agm006347013).

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 agm006347013
data_agm006347013
_cell_length_a     5.67785
_cell_length_b     8.79581
_cell_length_c     8.91644
_cell_angle_alpha  86.70880
_cell_angle_beta   86.26065
_cell_angle_gamma  79.48485
_cell_volume       436.41837
_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
  Cs1 Cs 0.70982 0.12240 0.33752 1.00000
  Cs2 Cs 0.29018 0.87760 0.66248 1.00000
  Tb1 Tb 0.29737 0.78387 0.18139 1.00000
  Tb2 Tb 0.70263 0.21613 0.81861 1.00000
  B1 B 0.11457 0.42818 0.28629 1.00000
  B2 B 0.88543 0.57182 0.71371 1.00000
  P1 P 0.19794 0.19812 0.07519 1.00000
  P2 P 0.80206 0.80188 0.92481 1.00000
  P3 P 0.17867 0.31359 0.58872 1.00000
  P4 P 0.82133 0.68641 0.41128 1.00000
  H1 H 0.36813 0.45012 0.12343 1.00000
  H2 H 0.63187 0.54988 0.87657 1.00000
  O1 O 0.42410 0.26457 0.01622 1.00000
  O2 O 0.58764 0.77417 0.34854 1.00000
  O3 O 0.28241 0.51747 0.20196 1.00000
  O4 O 0.71759 0.48253 0.79804 1.00000
  O5 O 0.41236 0.22583 0.65146 1.00000
  O6 O 0.57590 0.73543 0.98378 1.00000
  O7 O 0.97100 0.22294 0.61358 1.00000
  O8 O 0.02900 0.77706 0.38642 1.00000
  O9 O 0.95376 0.68296 0.81289 1.00000
  O10 O 0.04624 0.31704 0.18711 1.00000
  O11 O 0.96935 0.81876 0.04745 1.00000
  O12 O 0.03065 0.18124 0.95255 1.00000
  O13 O 0.88938 0.52580 0.33760 1.00000
  O14 O 0.11062 0.47420 0.66240 1.00000
  O15 O 0.72729 0.95728 0.83510 1.00000
  O16 O 0.27271 0.04272 0.16490 1.00000
  O17 O 0.75950 0.65828 0.58358 1.00000
  O18 O 0.24050 0.34172 0.41642 1.00000
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