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Er2UReC4

Alexandria ALEX

Alex-ID: agm004781237 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er2UReC4
Alex-ID
agm004781237
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
243.37
ų
Cell a
3.4086
Å
Cell b
6.1474
Å
Cell c
12.0881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2UReC4
Er
4.00 · 25.0%
U
2.00 · 12.5%
Re
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3575
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-139.2546
eV
Raw total energy
-139.2546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
14.1255
Total magnetisation
3.8312
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Er5Re2C7 U4ReC4 UC2

Computed at

2023-01-22 01:00:20.019768

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: agm004781237).

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 agm004781237
data_agm004781237
_cell_length_a     3.40863
_cell_length_b     6.14736
_cell_length_c     12.08813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.09574
_cell_volume       243.36657
_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 0.36986 0.73972 0.53956 1.00000
  Er2 Er 0.63014 0.26028 0.03956 1.00000
  Er3 Er 0.63014 0.26028 0.46044 1.00000
  Er4 Er 0.36986 0.73972 0.96044 1.00000
  U1 U 0.09804 0.19608 0.75000 1.00000
  U2 U 0.90196 0.80392 0.25000 1.00000
  Re1 Re 0.83731 0.67461 0.75000 1.00000
  Re2 Re 0.16269 0.32539 0.25000 1.00000
  C1 C 0.27059 0.54118 0.13298 1.00000
  C2 C 0.72941 0.45882 0.63298 1.00000
  C3 C 0.72941 0.45882 0.86702 1.00000
  C4 C 0.27059 0.54118 0.36702 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.43847 0.87693 0.75000 1.00000
  C8 C 0.56153 0.12307 0.25000 1.00000
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