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Lu4CdTc

Alexandria ALEX

Alex-ID: agm082881118 · Space group: C2/c (#15)

Basic Information

Formula
Lu4CdTc
Alex-ID
agm082881118
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.60
ų
Cell a
7.5606
Å
Cell b
7.5606
Å
Cell c
6.1247
Å
α angle
80.44
°
β angle
99.56
°
γ angle
68.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu4CdTc
Lu
8.00 · 66.7%
Cd
2.00 · 16.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2116
eV/atom
Corrected total energy
-61.2870
eV
Raw total energy
-61.2870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
9.9685
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_34_spg15

Decomposition

Lu3Tc LuCd

Computed at

2025-02-26 06:53:58

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: agm082881118).

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 agm082881118
data_agm082881118
_cell_length_a     7.56061
_cell_length_b     7.56061
_cell_length_c     6.12475
_cell_angle_alpha  80.44218
_cell_angle_beta   99.55782
_cell_angle_gamma  68.64139
_cell_volume       311.60249
_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
  Lu1 Lu 0.72451 0.93390 0.95231 1.00000
  Lu2 Lu 0.27549 0.06610 0.04769 1.00000
  Lu3 Lu 0.93390 0.72451 0.54769 1.00000
  Lu4 Lu 0.06610 0.27549 0.45231 1.00000
  Lu5 Lu 0.35857 0.80381 0.60956 1.00000
  Lu6 Lu 0.64143 0.19619 0.39044 1.00000
  Lu7 Lu 0.80381 0.35857 0.89044 1.00000
  Lu8 Lu 0.19619 0.64143 0.10956 1.00000
  Cd1 Cd 0.62529 0.62529 0.25000 1.00000
  Cd2 Cd 0.37471 0.37471 0.75000 1.00000
  Tc1 Tc 0.99909 0.99909 0.75000 1.00000
  Tc2 Tc 0.00091 0.00091 0.25000 1.00000
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