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Y6Er8P

Alexandria ALEX

Alex-ID: agm072129403 · Space group: R-3 (#148)

Basic Information

Formula
Y6Er8P
Alex-ID
agm072129403
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
467.13
ų
Cell a
8.0785
Å
Cell b
8.0785
Å
Cell c
8.0785
Å
α angle
72.59
°
β angle
72.59
°
γ angle
72.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Er8P
Y
6.00 · 40.0%
Er
8.00 · 53.3%
P
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.1274
eV/atom
Corrected total energy
-82.6020
eV
Raw total energy
-82.6020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7210
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

YEr5 Y5Er Y6P5

Computed at

2024-10-07 03:55:47.092308

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: agm072129403).

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 agm072129403
data_agm072129403
_cell_length_a     8.07846
_cell_length_b     8.07846
_cell_length_c     8.07846
_cell_angle_alpha  72.59359
_cell_angle_beta   72.59359
_cell_angle_gamma  72.59359
_cell_volume       467.13277
_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 0.17916 0.60429 0.46511 1.00000
  Y2 Y 0.46511 0.17916 0.60429 1.00000
  Y3 Y 0.60429 0.46511 0.17916 1.00000
  Y4 Y 0.82084 0.39571 0.53489 1.00000
  Y5 Y 0.53489 0.82084 0.39571 1.00000
  Y6 Y 0.39571 0.53489 0.82084 1.00000
  Er1 Er 0.25272 0.25272 0.25272 1.00000
  Er2 Er 0.74728 0.74728 0.74728 1.00000
  Er3 Er 0.88657 0.04087 0.33496 1.00000
  Er4 Er 0.33496 0.88657 0.04087 1.00000
  Er5 Er 0.04087 0.33496 0.88657 1.00000
  Er6 Er 0.11343 0.95913 0.66504 1.00000
  Er7 Er 0.66504 0.11343 0.95913 1.00000
  Er8 Er 0.95913 0.66504 0.11343 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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