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HEAS Data Platform · Materials Science Database

LuZrF7

Alexandria ALEX

Alex-ID: agm005260643 · Space group: P2_1/m (#11)

Basic Information

Formula
LuZrF7
Alex-ID
agm005260643
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.27
ų
Cell a
5.7634
Å
Cell b
6.0009
Å
Cell c
8.2147
Å
α angle
76.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuZrF7
Lu
2.00 · 11.1%
Zr
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-4.2604
eV/atom
Corrected total energy
-122.7135
eV
Raw total energy
-122.7135
eV

Electronic Structure

Indirect band gap
5.7710
eV
Direct band gap
5.7800
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1147
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

LuZrF7

Computed at

2023-05-07 16:59:23.985688

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: agm005260643).

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 agm005260643
data_agm005260643
_cell_length_a     5.76341
_cell_length_b     6.00094
_cell_length_c     8.21474
_cell_angle_alpha  76.50194
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.26624
_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
  Lu1 Lu 0.70226 0.35246 0.68633 1.00000
  Lu2 Lu 0.20226 0.64754 0.31367 1.00000
  Zr1 Zr 0.70339 0.17877 0.22643 1.00000
  Zr2 Zr 0.20339 0.82123 0.77357 1.00000
  F1 F 0.94679 0.50462 0.49782 1.00000
  F2 F 0.44679 0.49538 0.50218 1.00000
  F3 F 0.44160 0.07983 0.75737 1.00000
  F4 F 0.94160 0.92017 0.24263 1.00000
  F5 F 0.96326 0.07881 0.75584 1.00000
  F6 F 0.46326 0.92119 0.24416 1.00000
  F7 F 0.94540 0.58338 0.79152 1.00000
  F8 F 0.44540 0.41662 0.20848 1.00000
  F9 F 0.70241 0.23261 0.97261 1.00000
  F10 F 0.20241 0.76739 0.02739 1.00000
  F11 F 0.70279 0.13428 0.47877 1.00000
  F12 F 0.20279 0.86572 0.52123 1.00000
  F13 F 0.46846 0.59045 0.79032 1.00000
  F14 F 0.96846 0.40955 0.20968 1.00000
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