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Ce4ScPa3P8

Alexandria ALEX

Alex-ID: agm004736232 · Space group: R-3m (#166)

Basic Information

Formula
Ce4ScPa3P8
Alex-ID
agm004736232
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.05
ų
Cell a
7.9848
Å
Cell b
8.0155
Å
Cell c
7.9848
Å
α angle
119.87
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ScPa3P8
Ce
4.00 · 25.0%
Sc
1.00 · 6.3%
Pa
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.4259
eV/atom
Corrected total energy
-124.6571
eV
Raw total energy
-124.6571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
23.3589
Total magnetisation
0.4533
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce2PaP3 CePaP2 Sc5PaP6

Computed at

2023-02-05 05:10:16.839325

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: agm004736232).

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 agm004736232
data_agm004736232
_cell_length_a     7.98476
_cell_length_b     8.01546
_cell_length_c     7.98484
_cell_angle_alpha  119.87414
_cell_angle_beta   119.99967
_cell_angle_gamma  90.00000
_cell_volume       362.04924
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  P1 P 0.24281 0.73639 0.99360 1.00000
  P2 P 0.24278 0.73637 0.48556 1.00000
  P3 P 0.25274 0.25822 0.50548 1.00000
  P4 P 0.75079 0.73639 0.99360 1.00000
  P5 P 0.24921 0.26361 0.00640 1.00000
  P6 P 0.74726 0.74178 0.49452 1.00000
  P7 P 0.75722 0.26363 0.51444 1.00000
  P8 P 0.75719 0.26361 0.00640 1.00000
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