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ErThF7

Alexandria ALEX

Alex-ID: agm024134859 · Space group: P2_1 (#4)

Basic Information

Formula
ErThF7
Alex-ID
agm024134859
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
325.48
ų
Cell a
6.3034
Å
Cell b
6.1208
Å
Cell c
8.6100
Å
α angle
90.00
°
β angle
101.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErThF7
Er
2.00 · 11.1%
Th
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-4.5026
eV/atom
Corrected total energy
-124.9049
eV
Raw total energy
-124.9049
eV

Electronic Structure

Indirect band gap
6.6768
eV
Direct band gap
6.6886
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0078
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ThF4 ErF3

Computed at

2025-01-10 12:26:43

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: agm024134859).

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 agm024134859
data_agm024134859
_cell_length_a     6.30338
_cell_length_b     6.12082
_cell_length_c     8.61002
_cell_angle_alpha  90.00000
_cell_angle_beta   101.53285
_cell_angle_gamma  90.00000
_cell_volume       325.48349
_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 0.81255 0.29511 0.72681 1.00000
  Er2 Er 0.18745 0.79511 0.27319 1.00000
  Th1 Th 0.66170 0.29887 0.19557 1.00000
  Th2 Th 0.33830 0.79887 0.80443 1.00000
  F1 F 0.47073 0.08526 0.98751 1.00000
  F2 F 0.52927 0.58526 0.01249 1.00000
  F3 F 0.92673 0.55927 0.25940 1.00000
  F4 F 0.07327 0.05927 0.74060 1.00000
  F5 F 0.92495 0.03202 0.25184 1.00000
  F6 F 0.07505 0.53202 0.74816 1.00000
  F7 F 0.43821 0.04078 0.28829 1.00000
  F8 F 0.56179 0.54078 0.71171 1.00000
  F9 F 0.76829 0.29994 0.47203 1.00000
  F10 F 0.23171 0.79994 0.52797 1.00000
  F11 F 0.84990 0.29434 0.98244 1.00000
  F12 F 0.15010 0.79434 0.01756 1.00000
  F13 F 0.40610 0.51794 0.28491 1.00000
  F14 F 0.59390 0.01794 0.71509 1.00000
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