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Er3Pu(AsO4)4

Alexandria ALEX

Alex-ID: agm020798345 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Er3Pu(AsO4)4
Alex-ID
agm020798345
Elements
4
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
327.26
ų
Cell a
5.9857
Å
Cell b
5.9857
Å
Cell c
9.5918
Å
α angle
84.69
°
β angle
84.69
°
γ angle
73.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Pu(AsO4)4
Er
3.00 · 12.5%
Pu
1.00 · 4.2%
As
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-2.7622
eV/atom
Corrected total energy
-192.2427
eV
Raw total energy
-181.0061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
12.7632
Total magnetisation
5.0015
μB

Additional Information

Prototype ID

AB3C4D16_9_spg8

Decomposition

Pu2As2O9 ErAsO4 PuO2 As2O3

Computed at

2024-11-17 13:05:48.353067

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: agm020798345).

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 agm020798345
data_agm020798345
_cell_length_a     5.98566
_cell_length_b     5.98566
_cell_length_c     9.59176
_cell_angle_alpha  84.68954
_cell_angle_beta   84.68954
_cell_angle_gamma  73.47692
_cell_volume       327.25906
_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
  Er1 Er 0.81256 0.81256 0.43734 1.00000
  Er2 Er 0.68706 0.68706 0.06484 1.00000
  Er3 Er 0.18793 0.18793 0.56016 1.00000
  Pu1 Pu 0.31295 0.31295 0.93652 1.00000
  As1 As 0.93504 0.93504 0.80914 1.00000
  As2 As 0.43973 0.43973 0.31585 1.00000
  As3 As 0.05869 0.05869 0.19074 1.00000
  As4 As 0.56675 0.56675 0.68397 1.00000
  O1 O 0.11517 0.11517 0.80774 1.00000
  O2 O 0.61895 0.61895 0.31760 1.00000
  O3 O 0.96215 0.32944 0.10342 1.00000
  O4 O 0.47273 0.83727 0.59596 1.00000
  O5 O 0.32944 0.96215 0.10342 1.00000
  O6 O 0.83727 0.47273 0.59596 1.00000
  O7 O 0.93392 0.93392 0.62983 1.00000
  O8 O 0.44074 0.44074 0.13593 1.00000
  O9 O 0.87926 0.87926 0.18860 1.00000
  O10 O 0.38763 0.38763 0.67921 1.00000
  O11 O 0.02438 0.66894 0.90315 1.00000
  O12 O 0.52937 0.16718 0.40209 1.00000
  O13 O 0.66894 0.02438 0.90315 1.00000
  O14 O 0.16718 0.52937 0.40209 1.00000
  O15 O 0.06151 0.06151 0.36995 1.00000
  O16 O 0.57068 0.57068 0.86335 1.00000
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