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CaDy9Tc2

Alexandria ALEX

Alex-ID: agm101972736 · Space group: P6/mmm (#191)

Basic Information

Formula
CaDy9Tc2
Alex-ID
agm101972736
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
361.20
ų
Cell a
10.5448
Å
Cell b
10.5448
Å
Cell c
3.7509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy9Tc2
Ca
1.00 · 8.3%
Dy
9.00 · 75.0%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-63.6546
eV
Raw total energy
-63.6546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

Dy3Tc Ca Dy

Computed at

2025-05-19 06:28:16

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: agm101972736).

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 agm101972736
data_agm101972736
_cell_length_a     10.54480
_cell_length_b     10.54480
_cell_length_c     3.75093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       361.19824
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.20676 0.79324 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.20676 0.41351 0.50000 1.00000
  Dy5 Dy 0.79324 0.20676 0.50000 1.00000
  Dy6 Dy 0.41351 0.20676 0.50000 1.00000
  Dy7 Dy 0.79324 0.58649 0.50000 1.00000
  Dy8 Dy 0.50000 0.00000 0.00000 1.00000
  Dy9 Dy 0.58649 0.79324 0.50000 1.00000
  Tc1 Tc 0.33333 0.66667 0.00000 1.00000
  Tc2 Tc 0.66667 0.33333 0.00000 1.00000
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