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Tm2PuMn4

Alexandria ALEX

Alex-ID: agm006065477 · Space group: C2/m (#12)

Basic Information

Formula
Tm2PuMn4
Alex-ID
agm006065477
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.61
ų
Cell a
5.1005
Å
Cell b
5.1034
Å
Cell c
6.5303
Å
α angle
63.52
°
β angle
116.45
°
γ angle
115.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PuMn4
Tm
2.00 · 28.6%
Pu
1.00 · 14.3%
Mn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2383
eV/atom
Formation energy
0.1805
eV/atom
Corrected total energy
-58.6896
eV
Raw total energy
-58.6896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
8.4357
Total magnetisation
-0.3002
μB

Additional Information

Prototype ID

AB2C4_2897_spg12

Decomposition

Tm2PuMn2 Mn

Computed at

2023-10-13 21:22:13

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: agm006065477).

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 agm006065477
data_agm006065477
_cell_length_a     5.10052
_cell_length_b     5.10337
_cell_length_c     6.53028
_cell_angle_alpha  63.51727
_cell_angle_beta   116.44894
_cell_angle_gamma  115.23483
_cell_volume       130.60589
_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 0.62156 0.37839 0.35750 1.00000
  Tm2 Tm 0.37846 0.62159 0.64243 1.00000
  Pu1 Pu 0.99996 0.00004 0.99998 1.00000
  Mn1 Mn 1.00000 0.50002 0.00002 1.00000
  Mn2 Mn 0.49998 0.00000 0.00002 1.00000
  Mn3 Mn 0.04243 0.95767 0.68182 1.00000
  Mn4 Mn 0.95761 0.04229 0.31824 1.00000
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