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Er2U2Sb5

Alexandria ALEX

Alex-ID: agm009975656 · Space group: Cmce (#64)

Basic Information

Formula
Er2U2Sb5
Alex-ID
agm009975656
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
494.47
ų
Cell a
8.6694
Å
Cell b
8.6694
Å
Cell c
8.0542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2U2Sb5
Er
4.00 · 22.2%
U
4.00 · 22.2%
Sb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.5749
eV/atom
Corrected total energy
-114.9763
eV
Raw total energy
-114.9763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
18.6519
Total magnetisation
7.8890
μB

Additional Information

Prototype ID

A2B2C5_267_spg64

Decomposition

USb2 U4Sb5 ErSb

Computed at

2024-07-13 08:57:13.422920

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: agm009975656).

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 agm009975656
data_agm009975656
_cell_length_a     8.66944
_cell_length_b     8.66944
_cell_length_c     8.05424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.23169
_cell_volume       494.46546
_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 0.19856 0.80144 0.00000 1.00000
  Er2 Er 0.69856 0.30144 0.50000 1.00000
  Er3 Er 0.80144 0.19856 0.00000 1.00000
  Er4 Er 0.30144 0.69856 0.50000 1.00000
  U1 U 0.86663 0.86663 0.36468 1.00000
  U2 U 0.13337 0.13337 0.63532 1.00000
  U3 U 0.63337 0.63337 0.86468 1.00000
  U4 U 0.36663 0.36663 0.13532 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.80190 0.52492 0.16050 1.00000
  Sb4 Sb 0.47508 0.19810 0.83950 1.00000
  Sb5 Sb 0.97508 0.69810 0.66050 1.00000
  Sb6 Sb 0.30190 0.02492 0.33950 1.00000
  Sb7 Sb 0.19810 0.47508 0.83950 1.00000
  Sb8 Sb 0.52492 0.80190 0.16050 1.00000
  Sb9 Sb 0.02492 0.30190 0.33950 1.00000
  Sb10 Sb 0.69810 0.97508 0.66050 1.00000
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