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Sm4Dy3ErP8

Alexandria ALEX

Alex-ID: agm044493587 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Dy3ErP8
Alex-ID
agm044493587
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
376.52
ų
Cell a
8.1042
Å
Cell b
8.1042
Å
Cell c
8.1042
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy3ErP8
Sm
4.00 · 25.0%
Dy
3.00 · 18.8%
Er
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.5881
eV/atom
Corrected total energy
-105.9571
eV
Raw total energy
-105.9571
eV

Electronic Structure

Indirect band gap
0.0070
eV
Direct band gap
0.0070
eV
DOS at Fermi level
2.1017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Dy3ErP4 SmP

Computed at

2025-02-06 09:31:53

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: agm044493587).

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 agm044493587
data_agm044493587
_cell_length_a     8.10421
_cell_length_b     8.10421
_cell_length_c     8.10421
_cell_angle_alpha  60.01761
_cell_angle_beta   60.01761
_cell_angle_gamma  60.01761
_cell_volume       376.52215
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  P1 P 0.74873 0.24716 0.24716 1.00000
  P2 P 0.24716 0.74873 0.24716 1.00000
  P3 P 0.25203 0.25203 0.25203 1.00000
  P4 P 0.24716 0.24716 0.74873 1.00000
  P5 P 0.75284 0.75284 0.25127 1.00000
  P6 P 0.74797 0.74797 0.74797 1.00000
  P7 P 0.75284 0.25127 0.75284 1.00000
  P8 P 0.25127 0.75284 0.75284 1.00000
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