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Tm(CdPd4)2

Alexandria ALEX

Alex-ID: agm005968614 · Space group: Cmmm (#65)

Basic Information

Formula
Tm(CdPd4)2
Alex-ID
agm005968614
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
197.29
ų
Cell a
4.3822
Å
Cell b
6.8379
Å
Cell c
6.8379
Å
α angle
105.67
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(CdPd4)2
Tm
1.00 · 9.1%
Cd
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2335
eV/atom
Formation energy
-0.2771
eV/atom
Corrected total energy
-50.9097
eV
Raw total energy
-50.9097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_445_spg12

Decomposition

Tm4CdPd15 CdPd2 Cd2Pd7

Computed at

2023-09-29 09:00:35

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: agm005968614).

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 agm005968614
data_agm005968614
_cell_length_a     4.38225
_cell_length_b     6.83792
_cell_length_c     6.83794
_cell_angle_alpha  105.67031
_cell_angle_beta   89.98160
_cell_angle_gamma  89.98161
_cell_volume       197.28601
_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
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.62595 0.37405 1.00000
  Cd2 Cd 1.00000 0.37405 0.62595 1.00000
  Pd1 Pd 0.00008 0.96333 0.69639 1.00000
  Pd2 Pd 0.00008 0.69639 0.96333 1.00000
  Pd3 Pd 0.50000 0.66702 0.66702 1.00000
  Pd4 Pd 0.50000 0.24421 0.75579 1.00000
  Pd5 Pd 0.50000 0.75579 0.24421 1.00000
  Pd6 Pd 0.50000 0.33298 0.33298 1.00000
  Pd7 Pd 0.99992 0.30361 0.03667 1.00000
  Pd8 Pd 0.99992 0.03667 0.30361 1.00000
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