Navigation

HEAS Data Platform · Materials Science Database

Tm2Pu5Mn2

Alexandria ALEX

Alex-ID: agm009757294 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Pu5Mn2
Alex-ID
agm009757294
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.68
ų
Cell a
5.7599
Å
Cell b
5.7958
Å
Cell c
5.9370
Å
α angle
79.66
°
β angle
87.03
°
γ angle
95.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Pu5Mn2
Tm
2.00 · 22.2%
Pu
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
0.1550
eV/atom
Corrected total energy
-97.5464
eV
Raw total energy
-97.5464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.6013
Total magnetisation
11.1065
μB

Additional Information

Prototype ID

A2B2C5_619_spg2

Decomposition

Tm2PuMn2 Pu

Computed at

2024-04-19 06:30:13.285028

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: agm009757294).

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 agm009757294
data_agm009757294
_cell_length_a     5.75992
_cell_length_b     5.79576
_cell_length_c     5.93702
_cell_angle_alpha  79.66138
_cell_angle_beta   87.02514
_cell_angle_gamma  95.27243
_cell_volume       193.67978
_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 0.13168 0.57784 0.73497 1.00000
  Tm2 Tm 0.86832 0.42216 0.26503 1.00000
  Pu1 Pu 0.39247 0.19768 0.04576 1.00000
  Pu2 Pu 0.60753 0.80232 0.95424 1.00000
  Pu3 Pu 0.72537 0.86693 0.48029 1.00000
  Pu4 Pu 0.27463 0.13307 0.51971 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.62504 0.36734 0.71992 1.00000
  Mn2 Mn 0.37496 0.63266 0.28008 1.00000
Get direct link