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Ce3Er2PaAs6

Alexandria ALEX

Alex-ID: agm034785384 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Er2PaAs6
Alex-ID
agm034785384
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.80
ų
Cell a
9.2917
Å
Cell b
9.2917
Å
Cell c
8.3032
Å
α angle
76.81
°
β angle
103.19
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er2PaAs6
Ce
3.00 · 25.0%
Er
2.00 · 16.7%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.3915
eV/atom
Corrected total energy
-81.0213
eV
Raw total energy
-81.0213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
20.2920
Total magnetisation
2.7472
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ce5PaAs6 Er5PaAs6

Computed at

2025-03-09 10:55:29

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: agm034785384).

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 agm034785384
data_agm034785384
_cell_length_a     9.29168
_cell_length_b     9.29168
_cell_length_c     8.30315
_cell_angle_alpha  76.80878
_cell_angle_beta   103.19122
_cell_angle_gamma  154.15697
_cell_volume       303.79715
_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 0.00000 1.00000
  Ce2 Ce 0.83253 0.16747 0.66864 1.00000
  Ce3 Ce 0.16747 0.83253 0.33136 1.00000
  Er1 Er 0.83229 0.16771 0.16413 1.00000
  Er2 Er 0.16771 0.83229 0.83587 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33609 0.66391 0.41269 1.00000
  As2 As 0.66839 0.33161 0.07942 1.00000
  As3 As 0.66391 0.33609 0.58731 1.00000
  As4 As 0.00228 0.99772 0.74393 1.00000
  As5 As 0.99772 0.00228 0.25607 1.00000
  As6 As 0.33161 0.66839 0.92058 1.00000
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