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SmY3(HoP3)2

Alexandria ALEX

Alex-ID: agm044794387 · Space group: C2/m (#12)

Basic Information

Formula
SmY3(HoP3)2
Alex-ID
agm044794387
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.82
ų
Cell a
8.9879
Å
Cell b
8.9879
Å
Cell c
8.0428
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3(HoP3)2
Sm
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.6117
eV/atom
Corrected total energy
-85.0689
eV
Raw total energy
-85.0689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
1.2404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Y3HoP4 YHo3P4 SmP

Computed at

2025-03-12 23:00:40

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: agm044794387).

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 agm044794387
data_agm044794387
_cell_length_a     8.98791
_cell_length_b     8.98791
_cell_length_c     8.04281
_cell_angle_alpha  77.06820
_cell_angle_beta   102.93180
_cell_angle_gamma  154.13964
_cell_volume       275.82222
_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 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.83289 0.16711 0.66614 1.00000
  Y3 Y 0.16711 0.83289 0.33386 1.00000
  Ho1 Ho 0.16672 0.83328 0.83284 1.00000
  Ho2 Ho 0.83328 0.16672 0.16716 1.00000
  P1 P 0.33147 0.66853 0.91706 1.00000
  P2 P 0.33325 0.66675 0.41551 1.00000
  P3 P 0.66853 0.33147 0.08294 1.00000
  P4 P 0.99970 0.00030 0.25367 1.00000
  P5 P 0.00030 0.99970 0.74633 1.00000
  P6 P 0.66675 0.33325 0.58449 1.00000
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