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UMnZn

Alexandria ALEX

Alex-ID: agm005679218 · Space group: C2/m (#12)

Basic Information

Formula
UMnZn
Alex-ID
agm005679218
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.14
ų
Cell a
7.2913
Å
Cell b
5.4423
Å
Cell c
6.4197
Å
α angle
110.93
°
β angle
76.23
°
γ angle
121.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMnZn
U
4.00 · 33.3%
Mn
4.00 · 33.3%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.0715
eV/atom
Corrected total energy
-87.8024
eV
Raw total energy
-87.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.0556
Total magnetisation
2.3979
μB

Additional Information

Prototype ID

ABC_1851_spg63

Decomposition

UMn UMnZn2

Computed at

2023-06-17 22:57:05.049460

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: agm005679218).

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 agm005679218
data_agm005679218
_cell_length_a     7.29133
_cell_length_b     5.44227
_cell_length_c     6.41969
_cell_angle_alpha  110.92622
_cell_angle_beta   76.23424
_cell_angle_gamma  121.65028
_cell_volume       202.14087
_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 0.85487 0.57535 0.46523 1.00000
  U2 U 0.14513 0.42465 0.53477 1.00000
  U3 U 0.35487 0.07535 0.96523 1.00000
  U4 U 0.64513 0.92465 0.03477 1.00000
  Mn1 Mn 0.90490 0.02053 0.21266 1.00000
  Mn2 Mn 0.40490 0.52053 0.71266 1.00000
  Mn3 Mn 0.09510 0.97947 0.78734 1.00000
  Mn4 Mn 0.59510 0.47947 0.28734 1.00000
  Zn1 Zn 0.84385 0.51238 0.92805 1.00000
  Zn2 Zn 0.15615 0.48762 0.07195 1.00000
  Zn3 Zn 0.65614 0.98762 0.57195 1.00000
  Zn4 Zn 0.34386 0.01238 0.42805 1.00000
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