Navigation

HEAS Data Platform · Materials Science Database

Er2U3O11

Alexandria ALEX

Alex-ID: agm005237174 · Space group: Immm (#71)

Basic Information

Formula
Er2U3O11
Alex-ID
agm005237174
Elements
3
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
190.82
ų
Cell a
9.9062
Å
Cell b
9.9062
Å
Cell c
9.9062
Å
α angle
158.03
°
β angle
148.30
°
γ angle
38.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2U3O11
Er
2.00 · 12.5%
U
3.00 · 18.8%
O
11.00 · 68.8%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
-3.6538
eV/atom
Corrected total energy
-155.9915
eV
Raw total energy
-148.2663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.5379
Total magnetisation
2.0354
μB

Additional Information

Prototype ID

A2B3C11_30_spg71

Decomposition

ErUO4 UO3

Computed at

2023-05-07 08:28:38.242660

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: agm005237174).

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 agm005237174
data_agm005237174
_cell_length_a     9.90616
_cell_length_b     9.90616
_cell_length_c     9.90616
_cell_angle_alpha  158.02773
_cell_angle_beta   148.30314
_cell_angle_gamma  38.90348
_cell_volume       190.81882
_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 0.29695 0.29695 0.00000 1.00000
  Er2 Er 0.70305 0.70305 0.00000 1.00000
  U1 U 0.09912 0.09912 0.00000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  U3 U 0.90088 0.90088 0.00000 1.00000
  O1 O 0.28010 0.00000 0.28010 1.00000
  O2 O 0.63558 0.39832 0.23726 1.00000
  O3 O 0.04497 0.80627 0.23870 1.00000
  O4 O 0.43244 0.19373 0.23870 1.00000
  O5 O 0.83894 0.60168 0.23726 1.00000
  O6 O 0.71990 0.00000 0.71990 1.00000
  O7 O 0.16106 0.39832 0.76274 1.00000
  O8 O 0.56756 0.80627 0.76130 1.00000
  O9 O 0.95503 0.19373 0.76130 1.00000
  O10 O 0.36442 0.60168 0.76274 1.00000
  O11 O 0.00000 0.50000 0.50000 1.00000
Get direct link