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Sm3Hf2ScAs6

Alexandria ALEX

Alex-ID: agm045341572 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Hf2ScAs6
Alex-ID
agm045341572
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.75
ų
Cell a
6.9531
Å
Cell b
6.9531
Å
Cell c
6.9876
Å
α angle
80.49
°
β angle
99.51
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Hf2ScAs6
Sm
3.00 · 25.0%
Hf
2.00 · 16.7%
Sc
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.3269
eV/atom
Corrected total energy
-84.2289
eV
Raw total energy
-84.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
2.9683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HfSc3As4 HfAs SmAs

Computed at

2025-02-03 03:01:57

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: agm045341572).

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 agm045341572
data_agm045341572
_cell_length_a     6.95306
_cell_length_b     6.95306
_cell_length_c     6.98759
_cell_angle_alpha  80.48798
_cell_angle_beta   99.51202
_cell_angle_gamma  59.88974
_cell_volume       275.75228
_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 0.16575 0.16575 0.00000 1.00000
  Sm2 Sm 0.83425 0.83425 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.33327 0.33327 0.50000 1.00000
  Hf2 Hf 0.66673 0.66673 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  As1 As 0.41063 0.92422 0.72679 1.00000
  As2 As 0.25966 0.74034 0.27408 1.00000
  As3 As 0.58937 0.07578 0.27321 1.00000
  As4 As 0.07578 0.58937 0.72679 1.00000
  As5 As 0.74034 0.25966 0.72592 1.00000
  As6 As 0.92422 0.41063 0.27321 1.00000
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