Navigation

HEAS Data Platform · Materials Science Database

Rb3Tb(AsO4)2

Alexandria ALEX

Alex-ID: agm011662856 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb3Tb(AsO4)2
Alex-ID
agm011662856
Elements
4
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
507.08
ų
Cell a
6.0177
Å
Cell b
8.3172
Å
Cell c
10.1373
Å
α angle
88.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tb(AsO4)2
Rb
6.00 · 21.4%
Tb
2.00 · 7.1%
As
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4099
eV/atom
Corrected total energy
-180.4765
eV
Raw total energy
-169.2398
eV

Electronic Structure

Indirect band gap
3.6736
eV
Direct band gap
3.6812
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2765
μB

Additional Information

Prototype ID

AB2C3D8_34_spg11

Decomposition

Rb3Tb(AsO4)2

Computed at

2024-09-13 12:51:22.479439

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: agm011662856).

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 agm011662856
data_agm011662856
_cell_length_a     6.01773
_cell_length_b     8.31721
_cell_length_c     10.13732
_cell_angle_alpha  88.01576
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.07667
_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 0.25000 0.72386 0.42172 1.00000
  Rb2 Rb 0.75000 0.27614 0.57828 1.00000
  Rb3 Rb 0.25000 0.19540 0.07542 1.00000
  Rb4 Rb 0.75000 0.80460 0.92458 1.00000
  Rb5 Rb 0.25000 0.99874 0.70851 1.00000
  Rb6 Rb 0.75000 0.00126 0.29149 1.00000
  Tb1 Tb 0.25000 0.47654 0.75970 1.00000
  Tb2 Tb 0.75000 0.52346 0.24030 1.00000
  As1 As 0.25000 0.71217 0.07191 1.00000
  As2 As 0.75000 0.28783 0.92809 1.00000
  As3 As 0.75000 0.72485 0.59765 1.00000
  As4 As 0.25000 0.27515 0.40235 1.00000
  O1 O 0.25000 0.55270 0.96855 1.00000
  O2 O 0.75000 0.44730 0.03145 1.00000
  O3 O 0.25000 0.88413 0.97584 1.00000
  O4 O 0.75000 0.11587 0.02415 1.00000
  O5 O 0.01769 0.70620 0.17359 1.00000
  O6 O 0.51769 0.29380 0.82641 1.00000
  O7 O 0.98231 0.29380 0.82641 1.00000
  O8 O 0.48231 0.70620 0.17359 1.00000
  O9 O 0.98570 0.64865 0.67603 1.00000
  O10 O 0.48570 0.35135 0.32397 1.00000
  O11 O 0.01430 0.35135 0.32397 1.00000
  O12 O 0.51430 0.64865 0.67603 1.00000
  O13 O 0.75000 0.66324 0.43587 1.00000
  O14 O 0.25000 0.33676 0.56413 1.00000
  O15 O 0.75000 0.92889 0.60433 1.00000
  O16 O 0.25000 0.07111 0.39567 1.00000
Get direct link