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Sm4Cu5As7

Alexandria ALEX

Alex-ID: agm005580469 · Space group: I-42m (#121)

Basic Information

Formula
Sm4Cu5As7
Alex-ID
agm005580469
Elements
3
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
311.27
ų
Cell a
5.5595
Å
Cell b
5.5595
Å
Cell c
10.8109
Å
α angle
104.90
°
β angle
104.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Cu5As7
Sm
4.00 · 25.0%
Cu
5.00 · 31.3%
As
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.7388
eV/atom
Corrected total energy
-84.0606
eV
Raw total energy
-84.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
3.4899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C7_2_spg121

Decomposition

SmCuAs2 Cu SmAs

Computed at

2023-06-08 13:36:05.020167

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: agm005580469).

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 agm005580469
data_agm005580469
_cell_length_a     5.55953
_cell_length_b     5.55953
_cell_length_c     10.81094
_cell_angle_alpha  104.89955
_cell_angle_beta   104.89954
_cell_angle_gamma  90.00000
_cell_volume       311.27343
_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 0.13600 0.13600 0.76002 1.00000
  Sm2 Sm 0.62402 0.62402 0.76002 1.00000
  Sm3 Sm 0.86400 0.37598 0.23998 1.00000
  Sm4 Sm 0.37598 0.86400 0.23998 1.00000
  Cu1 Cu 0.74887 0.74887 0.49774 1.00000
  Cu2 Cu 0.25113 0.25113 0.50226 1.00000
  Cu3 Cu 0.25000 0.75000 0.50000 1.00000
  Cu4 Cu 0.75000 0.25000 0.50000 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.92625 0.92625 0.34346 1.00000
  As2 As 0.41722 0.41722 0.34346 1.00000
  As3 As 0.07375 0.58278 0.65654 1.00000
  As4 As 0.58278 0.07375 0.65654 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
  As6 As 0.50000 0.00000 0.00000 1.00000
  As7 As 0.00000 0.50000 0.00000 1.00000
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