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Tm9LuPu2

Alexandria ALEX

Alex-ID: agm101445231 · Space group: P6/mmm (#191)

Basic Information

Formula
Tm9LuPu2
Alex-ID
agm101445231
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
354.10
ų
Cell a
10.9779
Å
Cell b
10.9779
Å
Cell c
3.3928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm9LuPu2
Tm
9.00 · 75.0%
Lu
1.00 · 8.3%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
0.1092
eV/atom
Corrected total energy
-72.1184
eV
Raw total energy
-72.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2245
Total magnetisation
13.3202
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Tm7Lu Tm Pu

Computed at

2025-05-21 13:50:16

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: agm101445231).

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 agm101445231
data_agm101445231
_cell_length_a     10.97791
_cell_length_b     10.97791
_cell_length_c     3.39283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       354.10468
_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 0.82462 0.17538 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.35076 0.17538 0.50000 1.00000
  Tm5 Tm 0.17538 0.82462 0.50000 1.00000
  Tm6 Tm 0.17538 0.35076 0.50000 1.00000
  Tm7 Tm 0.64924 0.82462 0.50000 1.00000
  Tm8 Tm 0.00000 0.50000 0.00000 1.00000
  Tm9 Tm 0.82462 0.64924 0.50000 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66667 0.33333 0.00000 1.00000
  Pu2 Pu 0.33333 0.66667 0.00000 1.00000
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