Navigation

HEAS Data Platform · Materials Science Database

Er4UO10

Alexandria ALEX

Alex-ID: agm005995113 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Er4UO10
Alex-ID
agm005995113
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
189.90
ų
Cell a
5.2194
Å
Cell b
6.5723
Å
Cell c
6.5723
Å
α angle
80.93
°
β angle
66.60
°
γ angle
66.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4UO10
Er
4.00 · 26.7%
U
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-3.6664
eV/atom
Corrected total energy
-134.1177
eV
Raw total energy
-127.0948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.3435
Total magnetisation
1.3293
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Er2UO6 ErO2

Computed at

2023-08-08 10:03:11.873749

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: agm005995113).

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 agm005995113
data_agm005995113
_cell_length_a     5.21937
_cell_length_b     6.57225
_cell_length_c     6.57225
_cell_angle_alpha  80.92834
_cell_angle_beta   66.60446
_cell_angle_gamma  66.60446
_cell_volume       189.90180
_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 0.40103 0.79890 0.39905 1.00000
  Er2 Er 0.80008 0.60095 0.79890 1.00000
  Er3 Er 0.19992 0.39905 0.20110 1.00000
  Er4 Er 0.59897 0.20110 0.60095 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.66120 0.28792 0.90668 1.00000
  O3 O 0.05088 0.09332 0.28792 1.00000
  O4 O 0.43212 0.90668 0.71208 1.00000
  O5 O 0.85581 0.71208 0.09332 1.00000
  O6 O 0.33880 0.71208 0.09332 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.14419 0.28792 0.90668 1.00000
  O9 O 0.56788 0.09332 0.28792 1.00000
  O10 O 0.94912 0.90668 0.71208 1.00000
Get direct link