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SmEr5As6

Alexandria ALEX

Alex-ID: agm040183264 · Space group: C2/m (#12)

Basic Information

Formula
SmEr5As6
Alex-ID
agm040183264
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.42
ų
Cell a
9.1764
Å
Cell b
9.1764
Å
Cell c
8.2102
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr5As6
Sm
1.00 · 8.3%
Er
5.00 · 41.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.5172
eV/atom
Corrected total energy
-73.6410
eV
Raw total energy
-73.6410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
1.2523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ErAs SmAs

Computed at

2025-01-20 11:33:51

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: agm040183264).

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 agm040183264
data_agm040183264
_cell_length_a     9.17644
_cell_length_b     9.17644
_cell_length_c     8.21023
_cell_angle_alpha  77.07100
_cell_angle_beta   102.92900
_cell_angle_gamma  154.14782
_cell_volume       293.41690
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83375 0.16625 0.66757 1.00000
  Er3 Er 0.16625 0.83375 0.33243 1.00000
  Er4 Er 0.83268 0.16732 0.16593 1.00000
  Er5 Er 0.16732 0.83268 0.83407 1.00000
  As1 As 0.33112 0.66888 0.41553 1.00000
  As2 As 0.66665 0.33335 0.08307 1.00000
  As3 As 0.66888 0.33112 0.58447 1.00000
  As4 As 0.00035 0.99965 0.75598 1.00000
  As5 As 0.99965 0.00035 0.24402 1.00000
  As6 As 0.33335 0.66665 0.91693 1.00000
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