Navigation

HEAS Data Platform · Materials Science Database

Y8Er6F

Alexandria ALEX

Alex-ID: agm072601255 · Space group: P1 (#1)

Basic Information

Formula
Y8Er6F
Alex-ID
agm072601255
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
457.00
ų
Cell a
5.0670
Å
Cell b
9.4994
Å
Cell c
10.7607
Å
α angle
67.85
°
β angle
76.32
°
γ angle
74.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Er6F
Y
8.00 · 53.3%
Er
6.00 · 40.0%
F
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.3284
eV/atom
Corrected total energy
-85.4276
eV
Raw total energy
-85.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7285
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_918_spg2

Decomposition

YEr5 Y5Er ErF3

Computed at

2024-10-11 08:22:09.136649

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: agm072601255).

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 agm072601255
data_agm072601255
_cell_length_a     5.06697
_cell_length_b     9.49936
_cell_length_c     10.76067
_cell_angle_alpha  67.84835
_cell_angle_beta   76.31571
_cell_angle_gamma  74.56423
_cell_volume       456.99608
_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
  Y1 Y 0.24920 0.73642 0.25901 1.00000
  Y2 Y 0.75099 0.24507 0.74476 1.00000
  Y3 Y 0.02979 0.10149 0.33036 1.00000
  Y4 Y 0.89864 0.66676 0.04421 1.00000
  Y5 Y 0.33439 0.94736 0.89531 1.00000
  Y6 Y 0.97271 0.88022 0.67996 1.00000
  Y7 Y 0.11084 0.32013 0.96946 1.00000
  Y8 Y 0.67338 0.02282 0.12066 1.00000
  Er1 Er 0.60896 0.80803 0.47316 1.00000
  Er2 Er 0.17796 0.52885 0.61023 1.00000
  Er3 Er 0.46648 0.38555 0.18620 1.00000
  Er4 Er 0.39346 0.16915 0.53583 1.00000
  Er5 Er 0.82297 0.45697 0.39548 1.00000
  Er6 Er 0.54418 0.59779 0.82250 1.00000
  F1 F 0.96605 0.13339 0.93287 1.00000
Get direct link