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Tm2Pu(InPt)3

Alexandria ALEX

Alex-ID: agm032137453 · Space group: Amm2 (#38)

Basic Information

Formula
Tm2Pu(InPt)3
Alex-ID
agm032137453
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
195.48
ų
Cell a
7.6411
Å
Cell b
3.8411
Å
Cell c
7.6783
Å
α angle
90.00
°
β angle
119.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Pu(InPt)3
Tm
2.00 · 22.2%
Pu
1.00 · 11.1%
In
3.00 · 33.3%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.8642
eV/atom
Corrected total energy
-57.6261
eV
Raw total energy
-57.6261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
13.4129
Total magnetisation
5.1321
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

TmInPt PuInPt

Computed at

2025-02-05 10:43:58

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: agm032137453).

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 agm032137453
data_agm032137453
_cell_length_a     7.64114
_cell_length_b     3.84112
_cell_length_c     7.67828
_cell_angle_alpha  90.00000
_cell_angle_beta   119.84038
_cell_angle_gamma  90.00000
_cell_volume       195.48203
_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 0.99743 0.00000 0.40352 1.00000
  Tm2 Tm 0.59390 0.00000 0.59645 1.00000
  Pu1 Pu 0.40658 0.00000 0.99998 1.00000
  In1 In 0.74114 0.50000 0.99999 1.00000
  In2 In 0.99673 0.50000 0.73515 1.00000
  In3 In 0.26151 0.50000 0.26486 1.00000
  Pt1 Pt 0.33371 0.50000 0.66521 1.00000
  Pt2 Pt 0.66849 0.50000 0.33481 1.00000
  Pt3 Pt 0.00059 0.00000 0.00003 1.00000
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