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Sm(UAs2)2

Alexandria ALEX

Alex-ID: agm003454661 · Space group: Cmcm (#63)

Basic Information

Formula
Sm(UAs2)2
Alex-ID
agm003454661
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
362.05
ų
Cell a
4.0736
Å
Cell b
7.0597
Å
Cell c
13.1486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(UAs2)2
Sm
2.00 · 14.3%
U
4.00 · 28.6%
As
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2526
eV/atom
Formation energy
-0.7076
eV/atom
Corrected total energy
-101.7027
eV
Raw total energy
-101.7027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.0381
Total magnetisation
5.9434
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

UAs2 U3As4 SmAs

Computed at

2022-02-16 01:54:30.954700

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: agm003454661).

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 agm003454661
data_agm003454661
_cell_length_a     4.07356
_cell_length_b     7.05968
_cell_length_c     13.14862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.76873
_cell_volume       362.04959
_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 0.61178 0.22356 0.75000 1.00000
  Sm2 Sm 0.38822 0.77644 0.25000 1.00000
  U1 U 0.13338 0.26676 0.43670 1.00000
  U2 U 0.86662 0.73324 0.93670 1.00000
  U3 U 0.13338 0.26676 0.06330 1.00000
  U4 U 0.86662 0.73324 0.56330 1.00000
  As1 As 0.76556 0.53111 0.12534 1.00000
  As2 As 0.76556 0.53111 0.37466 1.00000
  As3 As 0.23444 0.46889 0.87466 1.00000
  As4 As 0.23444 0.46889 0.62534 1.00000
  As5 As 0.95527 0.91055 0.75000 1.00000
  As6 As 0.04473 0.08945 0.25000 1.00000
  As7 As 0.50000 0.00000 0.00000 1.00000
  As8 As 0.50000 0.00000 0.50000 1.00000
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