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TbZrF7

Alexandria ALEX

Alex-ID: agm005237133 · Space group: P2_1 (#4)

Basic Information

Formula
TbZrF7
Alex-ID
agm005237133
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
292.03
ų
Cell a
5.8614
Å
Cell b
6.1267
Å
Cell c
8.3491
Å
α angle
76.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZrF7
Tb
2.00 · 11.1%
Zr
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-4.2596
eV/atom
Corrected total energy
-122.9218
eV
Raw total energy
-122.9218
eV

Electronic Structure

Indirect band gap
5.8207
eV
Direct band gap
5.8262
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1265
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TbZrF7

Computed at

2023-05-07 13:49:31.675765

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: agm005237133).

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 agm005237133
data_agm005237133
_cell_length_a     5.86141
_cell_length_b     6.12669
_cell_length_c     8.34908
_cell_angle_alpha  76.90521
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.02772
_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 0.70002 0.34818 0.68800 1.00000
  Tb2 Tb 0.20002 0.65182 0.31200 1.00000
  Zr1 Zr 0.70480 0.18298 0.22577 1.00000
  Zr2 Zr 0.20480 0.81702 0.77423 1.00000
  F1 F 0.92282 0.52489 0.48904 1.00000
  F2 F 0.42282 0.47511 0.51096 1.00000
  F3 F 0.44281 0.06524 0.76149 1.00000
  F4 F 0.94281 0.93476 0.23851 1.00000
  F5 F 0.96829 0.06942 0.75432 1.00000
  F6 F 0.46829 0.93058 0.24568 1.00000
  F7 F 0.95979 0.57568 0.79263 1.00000
  F8 F 0.45979 0.42432 0.20737 1.00000
  F9 F 0.70086 0.23177 0.97620 1.00000
  F10 F 0.20086 0.76823 0.02380 1.00000
  F11 F 0.70648 0.13860 0.47436 1.00000
  F12 F 0.20648 0.86140 0.52564 1.00000
  F13 F 0.47050 0.59584 0.79134 1.00000
  F14 F 0.97050 0.40416 0.20866 1.00000
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