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ZrScF7

Alexandria ALEX

Alex-ID: agm024150465 · Space group: P2_1 (#4)

Basic Information

Formula
ZrScF7
Alex-ID
agm024150465
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
253.69
ų
Cell a
5.5983
Å
Cell b
5.8160
Å
Cell c
7.9592
Å
α angle
78.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScF7
Zr
2.00 · 11.1%
Sc
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-4.1481
eV/atom
Corrected total energy
-124.3122
eV
Raw total energy
-124.3122
eV

Electronic Structure

Indirect band gap
5.3492
eV
Direct band gap
5.3674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ScF3 ZrF4

Computed at

2024-10-15 21:06:01.249908

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: agm024150465).

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 agm024150465
data_agm024150465
_cell_length_a     5.59826
_cell_length_b     5.81605
_cell_length_c     7.95917
_cell_angle_alpha  78.22330
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.69342
_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
  Zr1 Zr 0.70058 0.33961 0.19163 1.00000
  Zr2 Zr 0.20058 0.66039 0.80837 1.00000
  Sc1 Sc 0.70638 0.18867 0.72703 1.00000
  Sc2 Sc 0.20638 0.81133 0.27297 1.00000
  F1 F 0.88951 0.54098 0.98427 1.00000
  F2 F 0.38951 0.45902 0.01573 1.00000
  F3 F 0.43887 0.08478 0.26369 1.00000
  F4 F 0.93887 0.91522 0.73631 1.00000
  F5 F 0.95702 0.07426 0.25417 1.00000
  F6 F 0.45702 0.92574 0.74583 1.00000
  F7 F 0.97788 0.53822 0.28855 1.00000
  F8 F 0.47788 0.46178 0.71145 1.00000
  F9 F 0.69879 0.24245 0.47006 1.00000
  F10 F 0.19879 0.75755 0.52994 1.00000
  F11 F 0.69994 0.14293 0.98660 1.00000
  F12 F 0.19994 0.85707 0.01340 1.00000
  F13 F 0.50740 0.60785 0.27466 1.00000
  F14 F 0.00740 0.39215 0.72534 1.00000
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