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Ca2TbPd3

Alexandria ALEX

Alex-ID: agm017579983 · Space group: Imma (#74)

Basic Information

Formula
Ca2TbPd3
Alex-ID
agm017579983
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
264.74
ų
Cell a
8.6180
Å
Cell b
8.6180
Å
Cell c
7.0922
Å
α angle
65.76
°
β angle
114.24
°
γ angle
146.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbPd3
Ca
4.00 · 33.3%
Tb
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.7671
eV/atom
Corrected total energy
-57.6349
eV
Raw total energy
-57.6349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.8711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

CaTbPd2 Ca3TbPd4

Computed at

2025-04-15 04:19:35

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: agm017579983).

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 agm017579983
data_agm017579983
_cell_length_a     8.61805
_cell_length_b     8.61805
_cell_length_c     7.09218
_cell_angle_alpha  65.75829
_cell_angle_beta   114.24171
_cell_angle_gamma  146.18953
_cell_volume       264.74365
_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 0.16887 0.83113 0.41899 1.00000
  Ca2 Ca 0.49234 0.50766 0.74229 1.00000
  Ca3 Ca 0.83113 0.16887 0.58101 1.00000
  Ca4 Ca 0.50766 0.49234 0.25771 1.00000
  Tb1 Tb 0.83855 0.16145 0.08856 1.00000
  Tb2 Tb 0.16145 0.83855 0.91144 1.00000
  Pd1 Pd 0.67236 0.32764 0.69812 1.00000
  Pd2 Pd 0.32803 0.67197 0.85366 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.32764 0.67236 0.30188 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pd6 Pd 0.67197 0.32803 0.14634 1.00000
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