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Tm2Ge3Pd

Alexandria ALEX

Alex-ID: agm005696741 · Space group: Cm (#8)

Basic Information

Formula
Tm2Ge3Pd
Alex-ID
agm005696741
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.93
ų
Cell a
4.2782
Å
Cell b
5.7099
Å
Cell c
5.6978
Å
α angle
73.50
°
β angle
67.95
°
γ angle
68.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ge3Pd
Tm
2.00 · 33.3%
Ge
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.7279
eV/atom
Corrected total energy
-32.3553
eV
Raw total energy
-32.3553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1140
eV
DOS at Fermi level
2.9762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

TmGe2 TmGePd

Computed at

2023-08-18 05:12:00.344606

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: agm005696741).

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 agm005696741
data_agm005696741
_cell_length_a     4.27816
_cell_length_b     5.70995
_cell_length_c     5.69776
_cell_angle_alpha  73.50214
_cell_angle_beta   67.94942
_cell_angle_gamma  67.99895
_cell_volume       117.93430
_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 0.55552 0.18308 0.70587 1.00000
  Tm2 Tm 0.43536 0.81024 0.31904 1.00000
  Ge1 Ge 0.86385 0.59742 0.67488 1.00000
  Ge2 Ge 0.82639 0.22225 0.12497 1.00000
  Ge3 Ge 0.15191 0.79291 0.90327 1.00000
  Pd1 Pd 0.16696 0.39410 0.27198 1.00000
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