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Tm2Pu5Co2

Alexandria ALEX

Alex-ID: agm008733809 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Pu5Co2
Alex-ID
agm008733809
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.19
ų
Cell a
3.3823
Å
Cell b
5.4558
Å
Cell c
10.9405
Å
α angle
72.09
°
β angle
74.12
°
γ angle
93.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Pu5Co2
Tm
2.00 · 22.2%
Pu
5.00 · 55.6%
Co
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3114
eV/atom
Formation energy
0.1938
eV/atom
Corrected total energy
-93.1056
eV
Raw total energy
-93.1056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
22.0947
Total magnetisation
-3.6002
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

Tm2PuCo2 Pu

Computed at

2024-03-10 16:06:10.898586

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: agm008733809).

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 agm008733809
data_agm008733809
_cell_length_a     3.38230
_cell_length_b     5.45584
_cell_length_c     10.94049
_cell_angle_alpha  72.08592
_cell_angle_beta   74.11892
_cell_angle_gamma  93.91202
_cell_volume       182.18868
_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 0.56015 0.39153 0.66136 1.00000
  Tm2 Tm 0.43985 0.60847 0.33864 1.00000
  Pu1 Pu 0.83109 0.06074 0.41791 1.00000
  Pu2 Pu 0.16891 0.93926 0.58209 1.00000
  Pu3 Pu 0.82548 0.49458 0.92257 1.00000
  Pu4 Pu 0.17452 0.50542 0.07743 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.40393 0.13085 0.20474 1.00000
  Co2 Co 0.59607 0.86915 0.79526 1.00000
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