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TmU5P6

Alexandria ALEX

Alex-ID: agm006128909 · Space group: C2/m (#12)

Basic Information

Formula
TmU5P6
Alex-ID
agm006128909
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.93
ų
Cell a
6.8128
Å
Cell b
6.8208
Å
Cell c
6.8257
Å
α angle
60.02
°
β angle
80.38
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmU5P6
P
6.00 · 50.0%
Tm
1.00 · 8.3%
U
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.0665
eV/atom
Corrected total energy
-106.1701
eV
Raw total energy
-106.1701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.4038
Total magnetisation
10.8328
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TmUP2 UP

Computed at

2023-09-03 17:45:54.879313

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: agm006128909).

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 agm006128909
data_agm006128909
_cell_length_a     6.81279
_cell_length_b     6.82080
_cell_length_c     6.82568
_cell_angle_alpha  60.02366
_cell_angle_beta   80.37942
_cell_angle_gamma  70.45876
_cell_volume       258.92619
_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
  P1 P 0.75052 0.08312 0.33365 1.00000
  P2 P 0.24948 0.58322 0.33365 1.00000
  P3 P 0.24991 0.24972 0.00000 1.00000
  P4 P 0.75009 0.75028 1.00000 1.00000
  P5 P 0.75052 0.41678 0.66635 1.00000
  P6 P 0.24948 0.91688 0.66635 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.16624 0.66753 1.00000
  U2 U 0.00000 0.33373 0.33255 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 0.00000 0.66627 0.66745 1.00000
  U5 U 0.50000 0.83376 0.33247 1.00000
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