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Y8ErP4

Alexandria ALEX

Alex-ID: agm098059191 · Space group: Pm (#6)

Basic Information

Formula
Y8ErP4
Alex-ID
agm098059191
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
362.98
ų
Cell a
3.8916
Å
Cell b
10.4536
Å
Cell c
10.3548
Å
α angle
59.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8ErP4
Y
8.00 · 61.5%
Er
1.00 · 7.7%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.8635
eV/atom
Corrected total energy
-89.1325
eV
Raw total energy
-89.1325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.8153
Total magnetisation
0.1946
μB

Additional Information

Prototype ID

AB4C8_353_spg12

Decomposition

YEr5 Y5Er Y6P5

Computed at

2025-06-18 04:01:45

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: agm098059191).

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 agm098059191
data_agm098059191
_cell_length_a     3.89156
_cell_length_b     10.45361
_cell_length_c     10.35484
_cell_angle_alpha  59.50658
_cell_angle_beta   90.00455
_cell_angle_gamma  90.00384
_cell_volume       362.98052
_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 0.69236 0.34490 0.23275 1.00000
  Y2 Y 0.19259 0.72299 0.12282 1.00000
  Y3 Y 0.19223 0.66346 0.52952 1.00000
  Y4 Y 0.19233 0.02184 0.53858 1.00000
  Y5 Y 0.69230 0.99559 0.21617 1.00000
  Y6 Y 0.19223 0.36175 0.52407 1.00000
  Y7 Y 0.19228 0.32250 0.92416 1.00000
  Y8 Y 0.69238 0.67752 0.82979 1.00000
  Er1 Er 0.69226 0.07749 0.81306 1.00000
  P1 P 0.19225 0.02403 0.01826 1.00000
  P2 P 0.19234 0.51677 0.03256 1.00000
  P3 P 0.69220 0.42125 0.69687 1.00000
  P4 P 0.69226 0.84991 0.52137 1.00000
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