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ErU2As3

Alexandria ALEX

Alex-ID: agm033934482 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
ErU2As3
Alex-ID
agm033934482
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
578.46
ų
Cell a
13.5339
Å
Cell b
12.9047
Å
Cell c
7.0785
Å
α angle
79.44
°
β angle
69.61
°
γ angle
30.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErU2As3
Er
4.00 · 16.7%
U
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.9898
eV/atom
Corrected total energy
-188.1072
eV
Raw total energy
-188.1071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.0305
Total magnetisation
20.2657
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

ErUAs2 ErU3As4

Computed at

2025-04-13 13:01:06

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: agm033934482).

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 agm033934482
data_agm033934482
_cell_length_a     13.53391
_cell_length_b     12.90465
_cell_length_c     7.07855
_cell_angle_alpha  79.44385
_cell_angle_beta   69.61408
_cell_angle_gamma  30.94207
_cell_volume       578.45896
_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 0.91652 0.91652 0.08348 1.00000
  Er2 Er 0.33348 0.33348 0.16652 1.00000
  Er3 Er 0.16652 0.16652 0.33348 1.00000
  Er4 Er 0.08348 0.08348 0.91652 1.00000
  U1 U 0.99960 0.99960 0.50040 1.00000
  U2 U 0.41687 0.41687 0.58313 1.00000
  U3 U 0.83313 0.83313 0.66687 1.00000
  U4 U 0.25040 0.25040 0.74960 1.00000
  U5 U 0.74960 0.74960 0.25040 1.00000
  U6 U 0.66687 0.66687 0.83313 1.00000
  U7 U 0.58313 0.58313 0.41687 1.00000
  U8 U 0.50040 0.50040 0.99960 1.00000
  As1 As 0.66590 0.16723 0.83493 1.00000
  As2 As 0.16723 0.66590 0.33194 1.00000
  As3 As 0.58410 0.08277 0.41507 1.00000
  As4 As 0.08277 0.58410 0.91806 1.00000
  As5 As 0.49820 0.00180 0.00180 1.00000
  As6 As 0.00180 0.49820 0.49820 1.00000
  As7 As 0.91806 0.41507 0.08277 1.00000
  As8 As 0.41507 0.91806 0.58410 1.00000
  As9 As 0.33194 0.83493 0.16723 1.00000
  As10 As 0.83493 0.33194 0.66590 1.00000
  As11 As 0.75180 0.24820 0.24820 1.00000
  As12 As 0.24820 0.75180 0.75180 1.00000
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