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Sm2Y3HoAs6

Alexandria ALEX

Alex-ID: agm033442718 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y3HoAs6
Alex-ID
agm033442718
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.34
ų
Cell a
9.2777
Å
Cell b
9.2777
Å
Cell c
8.3019
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y3HoAs6
Sm
2.00 · 16.7%
Y
3.00 · 25.0%
Ho
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.5399
eV/atom
Corrected total energy
-79.7904
eV
Raw total energy
-79.7904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
1.3120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Y3HoAs4 SmAs

Computed at

2025-01-20 11:40:54

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: agm033442718).

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 agm033442718
data_agm033442718
_cell_length_a     9.27766
_cell_length_b     9.27766
_cell_length_c     8.30192
_cell_angle_alpha  77.08174
_cell_angle_beta   102.91826
_cell_angle_gamma  154.14273
_cell_volume       303.34451
_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 0.83369 0.16631 0.16732 1.00000
  Sm2 Sm 0.16631 0.83369 0.83268 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.16674 0.83326 0.33352 1.00000
  Y3 Y 0.83326 0.16674 0.66648 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  As1 As 0.66498 0.33502 0.08593 1.00000
  As2 As 0.66645 0.33355 0.57950 1.00000
  As3 As 0.33502 0.66498 0.91407 1.00000
  As4 As 0.99867 0.00133 0.75049 1.00000
  As5 As 0.00133 0.99867 0.24951 1.00000
  As6 As 0.33355 0.66645 0.42050 1.00000
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