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U2Mn3Hg2

Alexandria ALEX

Alex-ID: agm010102402 · Space group: Cmmm (#65)

Basic Information

Formula
U2Mn3Hg2
Alex-ID
agm010102402
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
129.52
ų
Cell a
11.1746
Å
Cell b
11.1746
Å
Cell c
3.0187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Mn3Hg2
U
2.00 · 28.6%
Mn
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4371
eV/atom
Formation energy
0.4016
eV/atom
Corrected total energy
-47.9956
eV
Raw total energy
-47.9956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3030
Total magnetisation
4.5177
μB

Additional Information

Prototype ID

A2B2C3_43_spg166

Decomposition

UMn Mn Hg

Computed at

2024-05-29 22:44:35.793638

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: agm010102402).

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 agm010102402
data_agm010102402
_cell_length_a     11.17462
_cell_length_b     11.17462
_cell_length_c     3.01867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.90369
_cell_volume       129.51880
_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
  U1 U 0.79164 0.20836 0.50000 1.00000
  U2 U 0.20836 0.79164 0.50000 1.00000
  Mn1 Mn 0.66914 0.33086 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.33086 0.66914 0.00000 1.00000
  Hg1 Hg 0.92897 0.07103 0.50000 1.00000
  Hg2 Hg 0.07103 0.92897 0.50000 1.00000
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