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ErSnF7

Alexandria ALEX

Alex-ID: agm024197037 · Space group: P2_1 (#4)

Basic Information

Formula
ErSnF7
Alex-ID
agm024197037
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
274.99
ų
Cell a
5.7583
Å
Cell b
5.9830
Å
Cell c
8.2048
Å
α angle
76.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSnF7
Er
2.00 · 11.1%
Sn
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-3.5906
eV/atom
Corrected total energy
-101.6497
eV
Raw total energy
-101.6497
eV

Electronic Structure

Indirect band gap
4.6300
eV
Direct band gap
4.6300
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1118
μB

Additional Information

Prototype ID

ABC7_80_spg2

Decomposition

ErSnF7

Computed at

2024-08-26 01:28:54.294837

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: agm024197037).

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 agm024197037
data_agm024197037
_cell_length_a     5.75830
_cell_length_b     5.98302
_cell_length_c     8.20481
_cell_angle_alpha  76.61076
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.98894
_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
  Er1 Er 0.75584 0.65259 0.31047 1.00000
  Er2 Er 0.25584 0.34741 0.68953 1.00000
  Sn1 Sn 0.75786 0.81695 0.77312 1.00000
  Sn2 Sn 0.25786 0.18305 0.22688 1.00000
  F1 F 0.49602 0.50816 0.49603 1.00000
  F2 F 0.99602 0.49184 0.50397 1.00000
  F3 F 0.49275 0.93155 0.24024 1.00000
  F4 F 0.99275 0.06845 0.75976 1.00000
  F5 F 0.75632 0.77531 0.02073 1.00000
  F6 F 0.25632 0.22469 0.97927 1.00000
  F7 F 0.01703 0.93563 0.24227 1.00000
  F8 F 0.51703 0.06437 0.75773 1.00000
  F9 F 0.51846 0.41108 0.20349 1.00000
  F10 F 0.01846 0.58892 0.79651 1.00000
  F11 F 0.51000 0.57647 0.79768 1.00000
  F12 F 0.01000 0.42353 0.20232 1.00000
  F13 F 0.75759 0.87184 0.52478 1.00000
  F14 F 0.25759 0.12816 0.47522 1.00000
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