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Ce4ErPa3As8

Alexandria ALEX

Alex-ID: agm048415110 · Space group: R-3m (#166)

Basic Information

Formula
Ce4ErPa3As8
Alex-ID
agm048415110
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
404.52
ų
Cell a
8.3160
Å
Cell b
8.3160
Å
Cell c
8.3160
Å
α angle
59.77
°
β angle
59.77
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ErPa3As8
Ce
4.00 · 25.0%
Er
1.00 · 6.3%
Pa
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.2963
eV/atom
Corrected total energy
-114.7313
eV
Raw total energy
-114.7313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
30.5720
Total magnetisation
3.4123
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ce5PaAs6 CePa4As5 Er5PaAs6

Computed at

2025-02-22 18:05:28

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: agm048415110).

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 agm048415110
data_agm048415110
_cell_length_a     8.31600
_cell_length_b     8.31600
_cell_length_c     8.31600
_cell_angle_alpha  59.76811
_cell_angle_beta   59.76811
_cell_angle_gamma  59.76811
_cell_volume       404.51552
_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 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  As1 As 0.75313 0.75313 0.25362 1.00000
  As2 As 0.75313 0.25362 0.75313 1.00000
  As3 As 0.74713 0.74713 0.74713 1.00000
  As4 As 0.25362 0.75313 0.75313 1.00000
  As5 As 0.74638 0.24687 0.24687 1.00000
  As6 As 0.25287 0.25287 0.25287 1.00000
  As7 As 0.24687 0.74638 0.24687 1.00000
  As8 As 0.24687 0.24687 0.74638 1.00000
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