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TmPu2Mn3

Alexandria ALEX

Alex-ID: agm005704980 · Space group: C2/m (#12)

Basic Information

Formula
TmPu2Mn3
Alex-ID
agm005704980
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.08
ų
Cell a
4.5656
Å
Cell b
6.8924
Å
Cell c
6.8924
Å
α angle
91.50
°
β angle
83.65
°
γ angle
83.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu2Mn3
Tm
2.00 · 16.7%
Pu
4.00 · 33.3%
Mn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2542
eV/atom
Formation energy
0.2205
eV/atom
Corrected total energy
-118.6419
eV
Raw total energy
-118.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
22.5939
Total magnetisation
2.5169
μB

Additional Information

Prototype ID

AB2C3_2622_spg12

Decomposition

Tm2PuMn2 Mn Pu

Computed at

2023-08-22 22:01:34.309349

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: agm005704980).

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 agm005704980
data_agm005704980
_cell_length_a     4.56559
_cell_length_b     6.89241
_cell_length_c     6.89241
_cell_angle_alpha  91.49781
_cell_angle_beta   83.65157
_cell_angle_gamma  83.65158
_cell_volume       214.07628
_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 0.10483 0.31500 0.31500 1.00000
  Tm2 Tm 0.89517 0.68500 0.68500 1.00000
  Pu1 Pu 0.50000 0.70258 0.29742 1.00000
  Pu2 Pu 1.00000 0.83498 0.16502 1.00000
  Pu3 Pu 0.00000 0.16502 0.83498 1.00000
  Pu4 Pu 0.50000 0.29742 0.70258 1.00000
  Mn1 Mn 0.71857 0.47105 0.05470 1.00000
  Mn2 Mn 0.71857 0.05470 0.47105 1.00000
  Mn3 Mn 0.28143 0.52895 0.94530 1.00000
  Mn4 Mn 0.61592 0.11931 0.11931 1.00000
  Mn5 Mn 0.38408 0.88069 0.88069 1.00000
  Mn6 Mn 0.28143 0.94530 0.52895 1.00000
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