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SmY3(ErP2)4

Alexandria ALEX

Alex-ID: agm045756912 · Space group: R-3m (#166)

Basic Information

Formula
SmY3(ErP2)4
Alex-ID
agm045756912
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.81
ų
Cell a
8.0053
Å
Cell b
8.0053
Å
Cell c
8.0053
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3(ErP2)4
Sm
1.00 · 6.3%
Y
3.00 · 18.8%
Er
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.6103
eV/atom
Corrected total energy
-111.4077
eV
Raw total energy
-111.4077
eV

Electronic Structure

Indirect band gap
0.0019
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.5413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y3ErP4 YEr3P4 SmP

Computed at

2025-02-28 15:39:10

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: agm045756912).

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 agm045756912
data_agm045756912
_cell_length_a     8.00529
_cell_length_b     8.00529
_cell_length_c     8.00529
_cell_angle_alpha  60.00654
_cell_angle_beta   60.00654
_cell_angle_gamma  60.00654
_cell_volume       362.81145
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  P1 P 0.25286 0.25286 0.74917 1.00000
  P2 P 0.74917 0.25286 0.25286 1.00000
  P3 P 0.24897 0.24897 0.24897 1.00000
  P4 P 0.25286 0.74917 0.25286 1.00000
  P5 P 0.74714 0.25083 0.74714 1.00000
  P6 P 0.75103 0.75103 0.75103 1.00000
  P7 P 0.25083 0.74714 0.74714 1.00000
  P8 P 0.74714 0.74714 0.25083 1.00000
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