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Y3Er5F

Alexandria ALEX

Alex-ID: agm072758951 · Space group: Cm (#8)

Basic Information

Formula
Y3Er5F
Alex-ID
agm072758951
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
263.46
ų
Cell a
5.6402
Å
Cell b
7.3404
Å
Cell c
7.3496
Å
α angle
59.98
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er5F
Y
3.00 · 33.3%
Er
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.6060
eV/atom
Corrected total energy
-49.0780
eV
Raw total energy
-49.0780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.4465
Total magnetisation
-0.0185
μB

Additional Information

Prototype ID

AB3C5_1106_spg38

Decomposition

YEr5 Y5Er ErF3

Computed at

2024-09-24 10:06:18.749555

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: agm072758951).

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 agm072758951
data_agm072758951
_cell_length_a     5.64022
_cell_length_b     7.34041
_cell_length_c     7.34961
_cell_angle_alpha  59.97852
_cell_angle_beta   90.00259
_cell_angle_gamma  90.00959
_cell_volume       263.46146
_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 0.49650 0.53410 0.04343 1.00000
  Y2 Y 0.49646 0.53420 0.53338 1.00000
  Y3 Y 0.48794 0.03696 0.03692 1.00000
  Er1 Er 0.49624 0.04312 0.53384 1.00000
  Er2 Er 0.99557 0.70496 0.70317 1.00000
  Er3 Er 0.99553 0.21132 0.21417 1.00000
  Er4 Er 0.99552 0.21152 0.68567 1.00000
  Er5 Er 0.99577 0.68625 0.21260 1.00000
  F1 F 0.04047 0.03757 0.03681 1.00000
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