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Er2PuAs3

Alexandria ALEX

Alex-ID: agm033896257 · Space group: Immm (#71)

Basic Information

Formula
Er2PuAs3
Alex-ID
agm033896257
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.92
ų
Cell a
7.0875
Å
Cell b
7.0875
Å
Cell c
7.0875
Å
α angle
146.30
°
β angle
131.79
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PuAs3
Er
2.00 · 33.3%
Pu
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.3430
eV/atom
Corrected total energy
-45.4644
eV
Raw total energy
-45.4644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
11.5787
Total magnetisation
-4.9381
μB

Additional Information

Prototype ID

AB2C3_1109_spg44

Decomposition

ErPu2As3 ErAs

Computed at

2025-04-15 04:07:18

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: agm033896257).

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 agm033896257
data_agm033896257
_cell_length_a     7.08753
_cell_length_b     7.08753
_cell_length_c     7.08753
_cell_angle_alpha  146.30177
_cell_angle_beta   131.79130
_cell_angle_gamma  60.10642
_cell_volume       145.91650
_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 0.66676 0.66676 0.00000 1.00000
  Er2 Er 0.33324 0.33324 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.83349 0.33349 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.16651 0.66651 0.50000 1.00000
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