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Er(UMn)2

Alexandria ALEX

Alex-ID: agm005960563 · Space group: Cmcm (#63)

Basic Information

Formula
Er(UMn)2
Alex-ID
agm005960563
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.96
ų
Cell a
5.8081
Å
Cell b
5.8081
Å
Cell c
9.2700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(UMn)2
Er
2.00 · 20.0%
U
4.00 · 40.0%
Mn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2814
eV/atom
Formation energy
0.2033
eV/atom
Corrected total energy
-88.9240
eV
Raw total energy
-88.9240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.9632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2749_spg63

Decomposition

Er2UMn2 UMn U

Computed at

2023-08-05 18:35:40.061648

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: agm005960563).

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 agm005960563
data_agm005960563
_cell_length_a     5.80806
_cell_length_b     5.80806
_cell_length_c     9.26995
_cell_angle_alpha  89.99862
_cell_angle_beta   89.99864
_cell_angle_gamma  140.72363
_cell_volume       197.96382
_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 0.91670 0.08330 0.25000 1.00000
  Er2 Er 0.08330 0.91670 0.75000 1.00000
  U1 U 0.32598 0.67406 0.51685 1.00000
  U2 U 0.67406 0.32598 0.01685 1.00000
  U3 U 0.67402 0.32594 0.48315 1.00000
  U4 U 0.32594 0.67402 0.98315 1.00000
  Mn1 Mn 0.59767 0.40233 0.25000 1.00000
  Mn2 Mn 0.79012 0.20988 0.75000 1.00000
  Mn3 Mn 0.20988 0.79012 0.25000 1.00000
  Mn4 Mn 0.40233 0.59767 0.75000 1.00000
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