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U4TcGe

Alexandria ALEX

Alex-ID: agm005779737 · Space group: Cmmm (#65)

Basic Information

Formula
U4TcGe
Alex-ID
agm005779737
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.54
ų
Cell a
4.5588
Å
Cell b
4.9319
Å
Cell c
5.4947
Å
α angle
90.02
°
β angle
90.00
°
γ angle
117.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4TcGe
U
4.00 · 66.7%
Tc
1.00 · 16.7%
Ge
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.1289
eV/atom
Corrected total energy
-60.9094
eV
Raw total energy
-60.9094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0730
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

U2Tc U2Ge

Computed at

2023-08-05 00:55:44.055854

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: agm005779737).

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 agm005779737
data_agm005779737
_cell_length_a     4.55877
_cell_length_b     4.93195
_cell_length_c     5.49471
_cell_angle_alpha  90.01606
_cell_angle_beta   89.99891
_cell_angle_gamma  117.53787
_cell_volume       109.54449
_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 0.67400 0.83940 0.24515 1.00000
  U2 U 0.33401 0.15946 0.75112 1.00000
  U3 U 0.67373 0.83884 0.75097 1.00000
  U4 U 0.33428 0.16003 0.24531 1.00000
  Tc1 Tc 0.00398 0.49942 0.49813 1.00000
  Ge1 Ge 0.00406 0.49945 0.99814 1.00000
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