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PmU3Tc5

Alexandria ALEX

Alex-ID: agm072276286 · Space group: P1 (#1)

Basic Information

Formula
PmU3Tc5
Alex-ID
agm072276286
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.14
ų
Cell a
5.8291
Å
Cell b
5.1225
Å
Cell c
7.4034
Å
α angle
92.05
°
β angle
99.02
°
γ angle
123.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmU3Tc5
Pm
1.00 · 11.1%
U
3.00 · 33.3%
Tc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.0822
eV/atom
Corrected total energy
-91.1850
eV
Raw total energy
-91.1850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
10.2900
Total magnetisation
0.6733
μB

Additional Information

Prototype ID

AB3C5_1280_spg8

Decomposition

Pm3U2Tc7 U2Tc Tc

Computed at

2024-09-25 00:21:04.109009

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: agm072276286).

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 agm072276286
data_agm072276286
_cell_length_a     5.82915
_cell_length_b     5.12254
_cell_length_c     7.40336
_cell_angle_alpha  92.04958
_cell_angle_beta   99.02327
_cell_angle_gamma  123.90690
_cell_volume       179.14047
_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
  Pm1 Pm 0.79898 0.92091 0.07573 1.00000
  U1 U 0.38618 0.15275 0.91830 1.00000
  U2 U 0.88474 0.07176 0.59677 1.00000
  U3 U 0.34905 0.01749 0.38429 1.00000
  Tc1 Tc 0.15752 0.64629 0.00194 1.00000
  Tc2 Tc 0.92603 0.50944 0.34101 1.00000
  Tc3 Tc 0.29264 0.59421 0.66760 1.00000
  Tc4 Tc 0.42642 0.50283 0.33246 1.00000
  Tc5 Tc 0.77844 0.58431 0.68189 1.00000
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