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Tm3Th2UP6

Alexandria ALEX

Alex-ID: agm004621250 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Th2UP6
Alex-ID
agm004621250
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.65
ų
Cell a
4.0168
Å
Cell b
8.0269
Å
Cell c
8.9734
Å
α angle
102.76
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Th2UP6
Tm
3.00 · 25.0%
Th
2.00 · 16.7%
U
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.4638
eV/atom
Corrected total energy
-89.5721
eV
Raw total energy
-89.5721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.2910
Total magnetisation
2.4725
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TmTh4P5 Tm5ThP6 UP

Computed at

2022-06-28 19:46:26.035884

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: agm004621250).

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 agm004621250
data_agm004621250
_cell_length_a     4.01681
_cell_length_b     8.02691
_cell_length_c     8.97344
_cell_angle_alpha  102.76295
_cell_angle_beta   102.93330
_cell_angle_gamma  90.00000
_cell_volume       274.64717
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83206 0.16663 0.66412 1.00000
  Tm3 Tm 0.16794 0.83337 0.33588 1.00000
  Th1 Th 0.83480 0.66828 0.66959 1.00000
  Th2 Th 0.16520 0.33172 0.33041 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  P1 P 0.33425 0.92624 0.66849 1.00000
  P2 P 0.66430 0.59011 0.32861 1.00000
  P3 P 0.66575 0.07376 0.33151 1.00000
  P4 P 0.99630 0.24642 0.99260 1.00000
  P5 P 0.00370 0.75358 0.00740 1.00000
  P6 P 0.33570 0.40989 0.67139 1.00000
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