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Tm2U5Mn2

Alexandria ALEX

Alex-ID: agm009494083 · Space group: C2/m (#12)

Basic Information

Formula
Tm2U5Mn2
Alex-ID
agm009494083
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.68
ų
Cell a
7.1827
Å
Cell b
7.1827
Å
Cell c
6.9937
Å
α angle
61.35
°
β angle
61.35
°
γ angle
38.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2U5Mn2
Tm
2.00 · 22.2%
U
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2248
eV/atom
Formation energy
0.1577
eV/atom
Corrected total energy
-82.3041
eV
Raw total energy
-82.3041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.0929
Total magnetisation
5.1197
μB

Additional Information

Prototype ID

A2B2C5_114_spg12

Decomposition

Tm2UMn2 U

Computed at

2024-06-04 16:51:47.219445

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: agm009494083).

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 agm009494083
data_agm009494083
_cell_length_a     7.18268
_cell_length_b     7.18268
_cell_length_c     6.99374
_cell_angle_alpha  61.34652
_cell_angle_beta   61.34652
_cell_angle_gamma  38.30129
_cell_volume       192.67839
_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
  Tm1 Tm 0.64660 0.64660 0.06495 1.00000
  Tm2 Tm 0.35340 0.35340 0.93505 1.00000
  U1 U 0.63216 0.63216 0.59150 1.00000
  U2 U 0.36784 0.36784 0.40850 1.00000
  U3 U 0.89424 0.89424 0.56171 1.00000
  U4 U 0.10576 0.10576 0.43829 1.00000
  U5 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.81097 0.81097 0.23670 1.00000
  Mn2 Mn 0.18903 0.18903 0.76330 1.00000
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