Navigation

HEAS Data Platform · Materials Science Database

Er3(UC2)2

Alexandria ALEX

Alex-ID: agm005689592 · Space group: C2/m (#12)

Basic Information

Formula
Er3(UC2)2
Alex-ID
agm005689592
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.40
ų
Cell a
3.6463
Å
Cell b
6.1207
Å
Cell c
7.6568
Å
α angle
87.10
°
β angle
76.23
°
γ angle
72.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(UC2)2
Er
3.00 · 33.3%
U
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.2042
eV/atom
Corrected total energy
-74.9986
eV
Raw total energy
-74.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
6.6554
Total magnetisation
0.7765
μB

Additional Information

Prototype ID

A2B3C4_30_spg12

Decomposition

Er2UC3 Er(UC)2 Er2C

Computed at

2023-06-26 20:20:53.778357

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: agm005689592).

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 agm005689592
data_agm005689592
_cell_length_a     3.64629
_cell_length_b     6.12072
_cell_length_c     7.65682
_cell_angle_alpha  87.09791
_cell_angle_beta   76.22512
_cell_angle_gamma  72.67061
_cell_volume       158.39788
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.17311 0.45751 0.19626 1.00000
  Er3 Er 0.82689 0.54249 0.80374 1.00000
  U1 U 0.65977 0.06567 0.61478 1.00000
  U2 U 0.34023 0.93433 0.38522 1.00000
  C1 C 0.76576 0.16844 0.30004 1.00000
  C2 C 0.23424 0.83156 0.69996 1.00000
  C3 C 0.42578 0.27223 0.87621 1.00000
  C4 C 0.57422 0.72777 0.12379 1.00000
Get direct link