Navigation

HEAS Data Platform · Materials Science Database

Ce2ErPuAs4

Alexandria ALEX

Alex-ID: agm077630767 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce2ErPuAs4
Alex-ID
agm077630767
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.82
ų
Cell a
7.2176
Å
Cell b
7.2176
Å
Cell c
4.1699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErPuAs4
Ce
2.00 · 25.0%
Er
1.00 · 12.5%
Pu
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.3435
eV/atom
Corrected total energy
-60.1089
eV
Raw total energy
-60.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
19.9273
Total magnetisation
6.5601
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

CeEr5As6 CePuAs2 Ce2PuAs3

Computed at

2025-06-30 18:17:15

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: agm077630767).

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 agm077630767
data_agm077630767
_cell_length_a     7.21758
_cell_length_b     7.21758
_cell_length_c     4.16987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.45485
_cell_volume       204.82061
_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 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  As1 As 0.24824 0.75176 0.00000 1.00000
  As2 As 0.75176 0.24824 0.00000 1.00000
  As3 As 0.75174 0.75174 0.50000 1.00000
  As4 As 0.24826 0.24826 0.50000 1.00000
Get direct link