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Tm2Ge3Pd5

Alexandria ALEX

Alex-ID: agm003345657 · Space group: Ibam (#72)

Basic Information

Formula
Tm2Ge3Pd5
Alex-ID
agm003345657
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
363.75
ų
Cell a
5.7255
Å
Cell b
8.4723
Å
Cell c
8.4723
Å
α angle
85.51
°
β angle
70.25
°
γ angle
70.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ge3Pd5
Tm
4.00 · 20.0%
Ge
6.00 · 30.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.7526
eV/atom
Corrected total energy
-112.5708
eV
Raw total energy
-112.5708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
11.9766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Tm5Ge7Pd9 Tm(Ge2Pd3)2 TmGePd2

Computed at

2022-01-30 15:59:51.902054

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: agm003345657).

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 agm003345657
data_agm003345657
_cell_length_a     5.72546
_cell_length_b     8.47228
_cell_length_c     8.47228
_cell_angle_alpha  85.50640
_cell_angle_beta   70.25139
_cell_angle_gamma  70.25139
_cell_volume       363.75222
_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 0.13610 0.58263 0.14518 1.00000
  Tm2 Tm 0.63610 0.14518 0.58263 1.00000
  Tm3 Tm 0.86390 0.41737 0.85482 1.00000
  Tm4 Tm 0.36390 0.85482 0.41737 1.00000
  Ge1 Ge 0.36288 0.51127 0.76296 1.00000
  Ge2 Ge 0.86288 0.76296 0.51127 1.00000
  Ge3 Ge 0.63712 0.48873 0.23704 1.00000
  Ge4 Ge 0.13712 0.23704 0.48873 1.00000
  Ge5 Ge 0.25000 0.00000 0.00000 1.00000
  Ge6 Ge 0.75000 0.00000 0.00000 1.00000
  Pd1 Pd 0.40583 0.26008 0.92827 1.00000
  Pd2 Pd 0.90583 0.92827 0.26008 1.00000
  Pd3 Pd 0.59417 0.73992 0.07173 1.00000
  Pd4 Pd 0.09417 0.07173 0.73992 1.00000
  Pd5 Pd 0.48283 0.76717 0.76717 1.00000
  Pd6 Pd 0.51717 0.23283 0.23283 1.00000
  Pd7 Pd 0.75000 0.50000 0.50000 1.00000
  Pd8 Pd 0.25000 0.50000 0.50000 1.00000
  Pd9 Pd 0.01717 0.23283 0.23283 1.00000
  Pd10 Pd 0.98283 0.76717 0.76717 1.00000
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