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Sr4TbB3O10

Alexandria ALEX

Alex-ID: agm020604148 · Space group: Cm (#8)

Basic Information

Formula
Sr4TbB3O10
Alex-ID
agm020604148
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
259.81
ų
Cell a
9.3880
Å
Cell b
9.3880
Å
Cell c
3.7338
Å
α angle
84.82
°
β angle
95.18
°
γ angle
53.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4TbB3O10
Sr
4.00 · 22.2%
Tb
1.00 · 5.6%
B
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-3.3337
eV/atom
Corrected total energy
-141.0122
eV
Raw total energy
-133.9892
eV

Electronic Structure

Indirect band gap
4.0785
eV
Direct band gap
4.0785
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D10_9_spg8

Decomposition

Sr3(BO3)2 TbBO3 Tb2O3

Computed at

2024-12-25 17:55:56

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: agm020604148).

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 agm020604148
data_agm020604148
_cell_length_a     9.38803
_cell_length_b     9.38803
_cell_length_c     3.73382
_cell_angle_alpha  84.82322
_cell_angle_beta   95.17678
_cell_angle_gamma  53.68248
_cell_volume       259.80761
_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
  Sr1 Sr 0.55283 0.08275 0.34334 1.00000
  Sr2 Sr 0.91725 0.44717 0.34334 1.00000
  Sr3 Sr 0.45519 0.76688 0.66294 1.00000
  Sr4 Sr 0.23312 0.54481 0.66294 1.00000
  Tb1 Tb 0.97923 0.02077 0.98477 1.00000
  B1 B 0.23258 0.15075 0.91478 1.00000
  B2 B 0.84925 0.76742 0.91478 1.00000
  B3 B 0.61758 0.38242 0.29030 1.00000
  O1 O 0.27380 0.25215 0.72473 1.00000
  O2 O 0.77840 0.94743 0.92141 1.00000
  O3 O 0.74785 0.72620 0.72473 1.00000
  O4 O 0.02088 0.63015 0.10028 1.00000
  O5 O 0.36985 0.97912 0.10028 1.00000
  O6 O 0.13694 0.86306 0.55481 1.00000
  O7 O 0.46168 0.39498 0.24970 1.00000
  O8 O 0.60502 0.53832 0.24970 1.00000
  O9 O 0.78600 0.21400 0.37073 1.00000
  O10 O 0.05257 0.22160 0.92141 1.00000
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