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Er2Pu2Sb2C

Alexandria ALEX

Alex-ID: agm023898693 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er2Pu2Sb2C
Alex-ID
agm023898693
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.21
ų
Cell a
8.6272
Å
Cell b
8.6272
Å
Cell c
8.6272
Å
α angle
147.85
°
β angle
147.85
°
γ angle
46.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Pu2Sb2C
Er
2.00 · 28.6%
Pu
2.00 · 28.6%
Sb
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6503
eV/atom
Corrected total energy
-59.8102
eV
Raw total energy
-59.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
20.5709
Total magnetisation
11.8499
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Er2Pu2Sb2C

Computed at

2025-06-08 22:29:28

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: agm023898693).

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 agm023898693
data_agm023898693
_cell_length_a     8.62715
_cell_length_b     8.62715
_cell_length_c     8.62715
_cell_angle_alpha  147.84847
_cell_angle_beta   147.84847
_cell_angle_gamma  46.10910
_cell_volume       181.21087
_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 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.15783 0.15783 0.00000 1.00000
  Pu2 Pu 0.84217 0.84217 0.00000 1.00000
  Sb1 Sb 0.36266 0.36266 0.00000 1.00000
  Sb2 Sb 0.63734 0.63734 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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