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Tm5(PuMn)2

Alexandria ALEX

Alex-ID: agm008873545 · Space group: C2/m (#12)

Basic Information

Formula
Tm5(PuMn)2
Alex-ID
agm008873545
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.81
ų
Cell a
8.3287
Å
Cell b
8.3287
Å
Cell c
8.4032
Å
α angle
106.91
°
β angle
106.91
°
γ angle
23.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(PuMn)2
Tm
5.00 · 55.6%
Pu
2.00 · 22.2%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
0.1057
eV/atom
Corrected total energy
-68.4093
eV
Raw total energy
-68.4093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.0084
Total magnetisation
6.4035
μB

Additional Information

Prototype ID

A2B2C5_700_spg2

Decomposition

Tm2PuMn2 Tm Pu

Computed at

2024-03-17 14:20:58.143689

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: agm008873545).

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 agm008873545
data_agm008873545
_cell_length_a     8.32872
_cell_length_b     8.32872
_cell_length_c     8.40321
_cell_angle_alpha  106.90742
_cell_angle_beta   106.90742
_cell_angle_gamma  23.71024
_cell_volume       223.80612
_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 0.66015 0.66015 0.92811 1.00000
  Tm2 Tm 0.33985 0.33985 0.07189 1.00000
  Tm3 Tm 0.80416 0.80416 0.69235 1.00000
  Tm4 Tm 0.19584 0.19584 0.30765 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.90233 0.90233 0.41575 1.00000
  Pu2 Pu 0.09767 0.09767 0.58425 1.00000
  Mn1 Mn 0.52881 0.52881 0.31170 1.00000
  Mn2 Mn 0.47119 0.47119 0.68830 1.00000
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