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SmCuAsO

Alexandria ALEX

Alex-ID: agm002387652 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SmCuAsO
Alex-ID
agm002387652
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
137.51
ų
Cell a
3.9968
Å
Cell b
3.9968
Å
Cell c
8.6084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCuAsO
O
2.00 · 25.0%
As
2.00 · 25.0%
Cu
2.00 · 25.0%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-1.8522
eV/atom
Corrected total energy
-51.8000
eV
Raw total energy
-50.3954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Sm2CuAs3O Sm2O3 As Cu

Computed at

2019-06-16 09:41:54

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: agm002387652).

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 agm002387652
data_agm002387652
_cell_length_a     3.99677
_cell_length_b     3.99677
_cell_length_c     8.60835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.51131
_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
  O1 O 0.25000 0.75000 0.00000 1.00000
  O2 O 0.75000 0.25000 0.00000 1.00000
  As1 As 0.75000 0.75000 0.33491 1.00000
  As2 As 0.25000 0.25000 0.66510 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.25000 0.25000 0.13467 1.00000
  Sm2 Sm 0.75000 0.75000 0.86534 1.00000
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