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Tb2AgPtF11

Alexandria ALEX

Alex-ID: agm021576814 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2AgPtF11
Alex-ID
agm021576814
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.96
ų
Cell a
6.0074
Å
Cell b
6.0074
Å
Cell c
8.0811
Å
α angle
70.33
°
β angle
109.67
°
γ angle
105.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2AgPtF11
Tb
2.00 · 13.3%
Ag
1.00 · 6.7%
Pt
1.00 · 6.7%
F
11.00 · 73.3%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-3.0892
eV/atom
Corrected total energy
-80.1686
eV
Raw total energy
-80.1686
eV

Electronic Structure

Indirect band gap
0.2290
eV
Direct band gap
0.2290
eV
DOS at Fermi level
3.8159
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D11_1_spg8

Decomposition

Ag2PtF6 TbPtF7 TbF3

Computed at

2025-01-17 22:48:32

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: agm021576814).

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 agm021576814
data_agm021576814
_cell_length_a     6.00736
_cell_length_b     6.00736
_cell_length_c     8.08114
_cell_angle_alpha  70.33279
_cell_angle_beta   109.66721
_cell_angle_gamma  105.16035
_cell_volume       254.96171
_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 0.50221 0.49779 0.23232 1.00000
  Tb2 Tb 0.49779 0.50221 0.76768 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  F1 F 0.79975 0.83326 0.67248 1.00000
  F2 F 0.83326 0.79975 0.32752 1.00000
  F3 F 0.20025 0.16674 0.32752 1.00000
  F4 F 0.16674 0.20025 0.67248 1.00000
  F5 F 0.50000 0.50000 0.50000 1.00000
  F6 F 0.32829 0.32829 0.00000 1.00000
  F7 F 0.67171 0.67171 0.00000 1.00000
  F8 F 0.77129 0.22871 0.36444 1.00000
  F9 F 0.22871 0.77129 0.63556 1.00000
  F10 F 0.73720 0.26280 0.88441 1.00000
  F11 F 0.26280 0.73720 0.11559 1.00000
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