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SmPaAs2

Alexandria ALEX

Alex-ID: agm005666798 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SmPaAs2
Alex-ID
agm005666798
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
201.74
ų
Cell a
4.1379
Å
Cell b
4.1379
Å
Cell c
13.6046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPaAs2
Sm
2.00 · 25.0%
Pa
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-1.2601
eV/atom
Corrected total energy
-57.1231
eV
Raw total energy
-57.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.8112
Total magnetisation
0.0080
μB

Additional Information

Prototype ID

ABC2_78_spg194

Decomposition

Sm5PaAs6 PaAs

Computed at

2023-07-11 19:07:53.189762

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: agm005666798).

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 agm005666798
data_agm005666798
_cell_length_a     4.13795
_cell_length_b     4.13795
_cell_length_c     13.60460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       201.73746
_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 0.66667 0.33333 0.25000 1.00000
  Sm2 Sm 0.33333 0.66667 0.75000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.38130 1.00000
  As2 As 0.66667 0.33333 0.88130 1.00000
  As3 As 0.66667 0.33333 0.61870 1.00000
  As4 As 0.33333 0.66667 0.11870 1.00000
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