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Ca3Tb2YPd6

Alexandria ALEX

Alex-ID: agm033197571 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Tb2YPd6
Alex-ID
agm033197571
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.41
ų
Cell a
7.8835
Å
Cell b
7.8835
Å
Cell c
8.6715
Å
α angle
57.03
°
β angle
122.97
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tb2YPd6
Ca
3.00 · 25.0%
Tb
2.00 · 16.7%
Y
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.8031
eV/atom
Corrected total energy
-62.5285
eV
Raw total energy
-62.5285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Ca2TbYPd4 CaTbPd2

Computed at

2024-12-30 23:00:26

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: agm033197571).

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 agm033197571
data_agm033197571
_cell_length_a     7.88351
_cell_length_b     7.88351
_cell_length_c     8.67149
_cell_angle_alpha  57.02834
_cell_angle_beta   122.97166
_cell_angle_gamma  143.03520
_cell_volume       265.40846
_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 0.16662 0.83338 0.49965 1.00000
  Ca2 Ca 0.83338 0.16662 0.50035 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.33356 0.66644 0.00003 1.00000
  Tb2 Tb 0.66644 0.33356 0.99997 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.42359 0.57641 0.77070 1.00000
  Pd2 Pd 0.24354 0.75646 0.22946 1.00000
  Pd3 Pd 0.57641 0.42359 0.22930 1.00000
  Pd4 Pd 0.09072 0.90928 0.77077 1.00000
  Pd5 Pd 0.75646 0.24354 0.77054 1.00000
  Pd6 Pd 0.90928 0.09072 0.22923 1.00000
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