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U2Tc12P7

Alexandria ALEX

Alex-ID: agm005670710 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
U2Tc12P7
Alex-ID
agm005670710
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
309.96
ų
Cell a
3.9184
Å
Cell b
9.5571
Å
Cell c
9.5571
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Tc12P7
U
2.00 · 9.5%
Tc
12.00 · 57.1%
P
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.5296
eV/atom
Corrected total energy
-195.9592
eV
Raw total energy
-195.9592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.3432
Total magnetisation
1.5604
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Tc3P Tc2P U4Tc7P6

Computed at

2023-06-21 09:05:52.002509

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: agm005670710).

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 agm005670710
data_agm005670710
_cell_length_a     3.91844
_cell_length_b     9.55714
_cell_length_c     9.55713
_cell_angle_alpha  119.99991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.95552
_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
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.66667 0.33333 1.00000
  Tc1 Tc 0.50000 0.89796 0.61438 1.00000
  Tc2 Tc 0.50000 0.71642 0.10204 1.00000
  Tc3 Tc 0.50000 0.38562 0.28358 1.00000
  Tc4 Tc 0.50000 0.23960 0.78533 1.00000
  Tc5 Tc 0.50000 0.54574 0.76040 1.00000
  Tc6 Tc 0.50000 0.21467 0.45426 1.00000
  Tc7 Tc 0.00000 0.05550 0.54341 1.00000
  Tc8 Tc 0.00000 0.48791 0.94450 1.00000
  Tc9 Tc 0.00000 0.45659 0.51209 1.00000
  Tc10 Tc 0.00000 0.76862 0.73030 1.00000
  Tc11 Tc 0.00000 0.96168 0.23138 1.00000
  Tc12 Tc 0.00000 0.26970 0.03832 1.00000
  P1 P 0.00000 0.33333 0.66667 1.00000
  P2 P 0.00000 0.04074 0.78381 1.00000
  P3 P 0.00000 0.74307 0.95926 1.00000
  P4 P 0.00000 0.21619 0.25693 1.00000
  P5 P 0.50000 0.62394 0.55493 1.00000
  P6 P 0.50000 0.93099 0.37606 1.00000
  P7 P 0.50000 0.44507 0.06901 1.00000
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