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Th2CoGePd

Alexandria ALEX

Alex-ID: agm005000760 · Space group: P2_1/m (#11)

Basic Information

Formula
Th2CoGePd
Alex-ID
agm005000760
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
220.82
ų
Cell a
4.2556
Å
Cell b
7.2111
Å
Cell c
7.8007
Å
α angle
112.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2CoGePd
Th
4.00 · 40.0%
Co
2.00 · 20.0%
Ge
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.5876
eV/atom
Corrected total energy
-69.4331
eV
Raw total energy
-69.4331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7891
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

ThGePd ThCo

Computed at

2022-07-04 04:40:02.107096

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: agm005000760).

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 agm005000760
data_agm005000760
_cell_length_a     4.25560
_cell_length_b     7.21107
_cell_length_c     7.80067
_cell_angle_alpha  112.71398
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.81660
_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
  Th1 Th 0.75000 0.83177 0.62657 1.00000
  Th2 Th 0.75000 0.72927 0.06085 1.00000
  Th3 Th 0.25000 0.16823 0.37343 1.00000
  Th4 Th 0.25000 0.27073 0.93915 1.00000
  Co1 Co 0.25000 0.90890 0.92324 1.00000
  Co2 Co 0.75000 0.09110 0.07676 1.00000
  Ge1 Ge 0.25000 0.56359 0.72101 1.00000
  Ge2 Ge 0.75000 0.43641 0.27899 1.00000
  Pd1 Pd 0.25000 0.68303 0.32495 1.00000
  Pd2 Pd 0.75000 0.31697 0.67505 1.00000
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