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Sm3Er(HfAs3)2

Alexandria ALEX

Alex-ID: agm047793852 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Er(HfAs3)2
Alex-ID
agm047793852
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.28
ų
Cell a
7.0099
Å
Cell b
7.0099
Å
Cell c
7.0395
Å
α angle
80.47
°
β angle
99.53
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Er(HfAs3)2
Sm
3.00 · 25.0%
Er
1.00 · 8.3%
Hf
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.3457
eV/atom
Corrected total energy
-82.6854
eV
Raw total energy
-82.6854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
2.8141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SmEr2HfAs4 SmAs HfAs

Computed at

2025-01-03 23:28:56

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: agm047793852).

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 agm047793852
data_agm047793852
_cell_length_a     7.00993
_cell_length_b     7.00993
_cell_length_c     7.03951
_cell_angle_alpha  80.46596
_cell_angle_beta   99.53404
_cell_angle_gamma  59.88793
_cell_volume       282.27782
_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 0.16356 0.16356 0.00000 1.00000
  Sm2 Sm 0.83644 0.83644 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.33264 0.33264 0.50000 1.00000
  Hf2 Hf 0.66736 0.66736 0.50000 1.00000
  As1 As 0.41931 0.92248 0.73137 1.00000
  As2 As 0.26624 0.73376 0.27190 1.00000
  As3 As 0.58069 0.07752 0.26863 1.00000
  As4 As 0.07752 0.58069 0.73137 1.00000
  As5 As 0.73376 0.26624 0.72810 1.00000
  As6 As 0.92248 0.41931 0.26863 1.00000
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