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Tm2Pu3Ti2

Alexandria ALEX

Alex-ID: agm010051793 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Pu3Ti2
Alex-ID
agm010051793
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.60
ų
Cell a
10.9158
Å
Cell b
10.9158
Å
Cell c
3.1827
Å
α angle
79.88
°
β angle
79.88
°
γ angle
26.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Pu3Ti2
Tm
2.00 · 28.6%
Pu
3.00 · 42.9%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2129
eV/atom
Formation energy
0.2129
eV/atom
Corrected total energy
-66.2380
eV
Raw total energy
-66.2380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.2958
Total magnetisation
16.4413
μB

Additional Information

Prototype ID

A2B2C3_14_spg164

Decomposition

Tm Pu Ti

Computed at

2024-04-06 15:03:38

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: agm010051793).

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 agm010051793
data_agm010051793
_cell_length_a     10.91581
_cell_length_b     10.91581
_cell_length_c     3.18268
_cell_angle_alpha  79.88009
_cell_angle_beta   79.88009
_cell_angle_gamma  26.52892
_cell_volume       166.60117
_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 0.70729 0.70729 0.79655 1.00000
  Tm2 Tm 0.29271 0.29271 0.20345 1.00000
  Pu1 Pu 0.87051 0.87051 0.58323 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.12949 0.12949 0.41677 1.00000
  Ti1 Ti 0.55682 0.55682 0.19326 1.00000
  Ti2 Ti 0.44318 0.44318 0.80674 1.00000
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