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Tm3(GePd)4

Alexandria ALEX

Alex-ID: agm002214616 · Space group: Immm (#71)

Basic Information

Formula
Tm3(GePd)4
Alex-ID
agm002214616
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
206.84
ų
Cell a
3.6097
Å
Cell b
4.3884
Å
Cell c
13.3590
Å
α angle
99.37
°
β angle
97.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(GePd)4
Ge
4.00 · 36.4%
Tm
3.00 · 27.3%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.8457
eV/atom
Corrected total energy
-61.9580
eV
Raw total energy
-61.9580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Tm3(GePd)4

Computed at

2018-07-15 03:45:19

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: agm002214616).

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 agm002214616
data_agm002214616
_cell_length_a     3.60975
_cell_length_b     4.38837
_cell_length_c     13.35901
_cell_angle_alpha  99.36524
_cell_angle_beta   97.75483
_cell_angle_gamma  89.99869
_cell_volume       206.83647
_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
  Ge1 Ge 0.45076 0.45224 0.90328 1.00000
  Ge2 Ge 0.54921 0.54773 0.09672 1.00000
  Ge3 Ge 0.68921 0.19005 0.37847 1.00000
  Ge4 Ge 0.31076 0.80992 0.62153 1.00000
  Tm1 Tm 0.85638 0.35569 0.71284 1.00000
  Tm2 Tm 0.14359 0.64428 0.28716 1.00000
  Tm3 Tm 0.99999 0.99999 1.00000 1.00000
  Pd1 Pd 0.40626 0.90726 0.81243 1.00000
  Pd2 Pd 0.74045 0.74046 0.48063 1.00000
  Pd3 Pd 0.25952 0.25952 0.51937 1.00000
  Pd4 Pd 0.59371 0.09271 0.18757 1.00000
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