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Tm2Cd3Pd7

Alexandria ALEX

Alex-ID: agm005604229 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2Cd3Pd7
Alex-ID
agm005604229
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
215.25
ų
Cell a
4.8726
Å
Cell b
4.8735
Å
Cell c
9.7550
Å
α angle
101.52
°
β angle
78.61
°
γ angle
78.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Cd3Pd7
Tm
2.00 · 16.7%
Cd
3.00 · 25.0%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.6103
eV/atom
Corrected total energy
-55.3870
eV
Raw total energy
-55.3870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
3.4822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_200_spg69

Decomposition

Tm2CdPd5 CdPd

Computed at

2023-06-14 12:21:51.312291

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: agm005604229).

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 agm005604229
data_agm005604229
_cell_length_a     4.87257
_cell_length_b     4.87354
_cell_length_c     9.75503
_cell_angle_alpha  101.51894
_cell_angle_beta   78.61491
_cell_angle_gamma  78.22758
_cell_volume       215.25258
_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 0.33321 0.66646 0.33495 1.00000
  Tm2 Tm 0.66679 0.33354 0.66505 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.84353 0.15662 0.31516 1.00000
  Cd3 Cd 0.15647 0.84338 0.68484 1.00000
  Pd1 Pd 0.25018 0.24989 0.49994 1.00000
  Pd2 Pd 0.74982 0.75011 0.50006 1.00000
  Pd3 Pd 0.92068 0.57921 0.16035 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.07932 0.42079 0.83965 1.00000
  Pd6 Pd 0.57919 0.92069 0.83967 1.00000
  Pd7 Pd 0.42081 0.07931 0.16033 1.00000
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