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Ce2ScPaAs5

Alexandria ALEX

Alex-ID: agm005174571 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce2ScPaAs5
Alex-ID
agm005174571
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
278.56
ų
Cell a
5.1441
Å
Cell b
5.1441
Å
Cell c
10.5271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ScPaAs5
Ce
2.00 · 22.2%
Sc
1.00 · 11.1%
Pa
1.00 · 11.1%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6975
eV/atom
Formation energy
-0.5523
eV/atom
Corrected total energy
-55.9162
eV
Raw total energy
-55.9162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0702
Total magnetisation
1.4488
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

PaAs2 ScAs CeAs

Computed at

2023-01-19 13:54:10.642279

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: agm005174571).

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 agm005174571
data_agm005174571
_cell_length_a     5.14406
_cell_length_b     5.14406
_cell_length_c     10.52708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.56108
_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
  Ce1 Ce 0.50000 0.50000 0.28000 1.00000
  Ce2 Ce 0.50000 0.50000 0.72000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.76146 1.00000
  As4 As 0.00000 0.00000 0.23854 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
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