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Y4CuTc

Alexandria ALEX

Alex-ID: agm005803771 · Space group: C2/c (#15)

Basic Information

Formula
Y4CuTc
Alex-ID
agm005803771
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.24
ų
Cell a
6.3441
Å
Cell b
7.4075
Å
Cell c
7.4076
Å
α angle
112.67
°
β angle
97.88
°
γ angle
97.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4CuTc
Y
8.00 · 66.7%
Cu
2.00 · 16.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.1017
eV/atom
Corrected total energy
-81.9765
eV
Raw total energy
-81.9765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
11.0715
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Y3Tc YCu

Computed at

2023-07-28 04:54:56.395382

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: agm005803771).

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 agm005803771
data_agm005803771
_cell_length_a     6.34411
_cell_length_b     7.40754
_cell_length_c     7.40758
_cell_angle_alpha  112.67260
_cell_angle_beta   97.87817
_cell_angle_gamma  97.87820
_cell_volume       311.23737
_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
  Y1 Y 0.92502 0.62602 0.77828 1.00000
  Y2 Y 0.03430 0.92620 0.27719 1.00000
  Y3 Y 0.57498 0.22172 0.37397 1.00000
  Y4 Y 0.46570 0.72281 0.07380 1.00000
  Y5 Y 0.53430 0.27719 0.92620 1.00000
  Y6 Y 0.42502 0.77828 0.62603 1.00000
  Y7 Y 0.96570 0.07380 0.72281 1.00000
  Y8 Y 0.07498 0.37398 0.22172 1.00000
  Cu1 Cu 0.75000 0.62850 0.37150 1.00000
  Cu2 Cu 0.25000 0.37150 0.62850 1.00000
  Tc1 Tc 0.24999 0.99860 0.00141 1.00000
  Tc2 Tc 0.75001 0.00140 0.99859 1.00000
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