Navigation

HEAS Data Platform · Materials Science Database

ErUMn2

Alexandria ALEX

Alex-ID: agm005687239 · Space group: Pnma (#62)

Basic Information

Formula
ErUMn2
Alex-ID
agm005687239
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
282.88
ų
Cell a
4.9730
Å
Cell b
5.9817
Å
Cell c
9.5094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErUMn2
Er
4.00 · 25.0%
U
4.00 · 25.0%
Mn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.0232
eV/atom
Corrected total energy
-137.1326
eV
Raw total energy
-137.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
18.9886
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2_187_spg62

Decomposition

Er2UMn2 UMn Mn

Computed at

2023-07-12 09:23:52.986432

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: agm005687239).

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 agm005687239
data_agm005687239
_cell_length_a     4.97303
_cell_length_b     5.98166
_cell_length_c     9.50942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.87634
_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 0.75000 0.67967 0.34254 1.00000
  Er2 Er 0.75000 0.17967 0.15746 1.00000
  Er3 Er 0.25000 0.32033 0.65746 1.00000
  Er4 Er 0.25000 0.82033 0.84254 1.00000
  U1 U 0.25000 0.99776 0.36668 1.00000
  U2 U 0.75000 0.00224 0.63332 1.00000
  U3 U 0.25000 0.49776 0.13332 1.00000
  U4 U 0.75000 0.50224 0.86668 1.00000
  Mn1 Mn 0.75000 0.73541 0.03540 1.00000
  Mn2 Mn 0.25000 0.26459 0.96460 1.00000
  Mn3 Mn 0.75000 0.23541 0.46460 1.00000
  Mn4 Mn 0.25000 0.76459 0.53540 1.00000
  Mn5 Mn 0.75000 0.09606 0.86189 1.00000
  Mn6 Mn 0.25000 0.40394 0.36189 1.00000
  Mn7 Mn 0.75000 0.59606 0.63811 1.00000
  Mn8 Mn 0.25000 0.90394 0.13811 1.00000
Get direct link