Navigation

HEAS Data Platform · Materials Science Database

Ba2TbF8

Alexandria ALEX

Alex-ID: agm005882001 · Space group: C2/m (#12)

Basic Information

Formula
Ba2TbF8
Alex-ID
agm005882001
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.77
ų
Cell a
4.1817
Å
Cell b
5.1183
Å
Cell c
9.3783
Å
α angle
106.90
°
β angle
102.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TbF8
Tb
1.00 · 9.1%
Ba
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-3.9042
eV/atom
Corrected total energy
-62.7880
eV
Raw total energy
-62.7880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
11.0333
Total magnetisation
1.1592
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

BaF6 Ba4Tb3F17 BaF2

Computed at

2023-10-14 22:59:35.246573

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: agm005882001).

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 agm005882001
data_agm005882001
_cell_length_a     4.18165
_cell_length_b     5.11832
_cell_length_c     9.37826
_cell_angle_alpha  106.89961
_cell_angle_beta   102.88200
_cell_angle_gamma  90.00000
_cell_volume       186.76905
_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
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Ba1 Ba 0.16871 0.65813 0.33741 1.00000
  Ba2 Ba 0.83129 0.34187 0.66259 1.00000
  F1 F 0.59468 0.80503 0.18936 1.00000
  F2 F 0.38527 0.68078 0.77054 1.00000
  F3 F 0.23286 0.22358 0.46573 1.00000
  F4 F 0.01020 0.23751 0.02040 1.00000
  F5 F 0.76714 0.77642 0.53427 1.00000
  F6 F 0.61473 0.31922 0.22946 1.00000
  F7 F 0.40532 0.19497 0.81064 1.00000
  F8 F 0.98980 0.76249 0.97960 1.00000
Get direct link