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Tm4UP5

Alexandria ALEX

Alex-ID: agm006106586 · Space group: Immm (#71)

Basic Information

Formula
Tm4UP5
Alex-ID
agm006106586
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.78
ų
Cell a
3.9347
Å
Cell b
5.5737
Å
Cell c
10.4568
Å
α angle
105.46
°
β angle
100.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4UP5
Tm
4.00 · 40.0%
U
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.4762
eV/atom
Corrected total energy
-70.9859
eV
Raw total energy
-70.9858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.1360
Total magnetisation
2.2976
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Tm4UP5

Computed at

2023-10-17 21:00:51

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: agm006106586).

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 agm006106586
data_agm006106586
_cell_length_a     3.93475
_cell_length_b     5.57366
_cell_length_c     10.45684
_cell_angle_alpha  105.45658
_cell_angle_beta   100.84439
_cell_angle_gamma  90.00000
_cell_volume       216.78246
_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 0.39843 0.39843 0.79686 1.00000
  Tm2 Tm 0.79823 0.79823 0.59646 1.00000
  Tm3 Tm 0.20177 0.20177 0.40354 1.00000
  Tm4 Tm 0.60157 0.60157 0.20314 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  P1 P 0.59893 0.09893 0.19787 1.00000
  P2 P 0.79971 0.29971 0.59942 1.00000
  P3 P 0.20029 0.70029 0.40058 1.00000
  P4 P 0.00000 0.50000 0.00000 1.00000
  P5 P 0.40107 0.90107 0.80213 1.00000
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