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ScPaAs2

Alexandria ALEX

Alex-ID: agm005666531 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
ScPaAs2
Alex-ID
agm005666531
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
178.26
ų
Cell a
3.9187
Å
Cell b
3.9187
Å
Cell c
13.4041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPaAs2
Sc
2.00 · 25.0%
Pa
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-1.1660
eV/atom
Corrected total energy
-59.5868
eV
Raw total energy
-59.5868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1227
eV
DOS at Fermi level
5.5432
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_744_spg194

Decomposition

Sc5PaAs6 PaAs

Computed at

2023-07-13 10:46:19.263012

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: agm005666531).

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 agm005666531
data_agm005666531
_cell_length_a     3.91873
_cell_length_b     3.91873
_cell_length_c     13.40415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       178.26265
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.66667 0.33333 0.25000 1.00000
  Pa2 Pa 0.33333 0.66667 0.75000 1.00000
  As1 As 0.33333 0.66667 0.38459 1.00000
  As2 As 0.66667 0.33333 0.88459 1.00000
  As3 As 0.66667 0.33333 0.61541 1.00000
  As4 As 0.33333 0.66667 0.11541 1.00000
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