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CaTm3Pd4

Alexandria ALEX

Alex-ID: agm005966475 · Space group: R-3m (#166)

Basic Information

Formula
CaTm3Pd4
Alex-ID
agm005966475
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.79
ų
Cell a
4.9099
Å
Cell b
4.9099
Å
Cell c
8.5220
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm3Pd4
Ca
1.00 · 12.5%
Tm
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.8838
eV/atom
Corrected total energy
-43.2586
eV
Raw total energy
-43.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

CaTmPd2 TmPd

Computed at

2023-09-15 12:51:16.371286

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: agm005966475).

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 agm005966475
data_agm005966475
_cell_length_a     4.90990
_cell_length_b     4.90990
_cell_length_c     8.52201
_cell_angle_alpha  73.25745
_cell_angle_beta   73.25745
_cell_angle_gamma  60.00000
_cell_volume       167.78552
_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
  Tm1 Tm 0.25087 0.25087 0.24740 1.00000
  Tm2 Tm 0.74913 0.74913 0.75260 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.87028 0.87028 0.38916 1.00000
  Pd2 Pd 0.38010 0.38010 0.85971 1.00000
  Pd3 Pd 0.12972 0.12972 0.61084 1.00000
  Pd4 Pd 0.61990 0.61990 0.14029 1.00000
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