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ThGeHPd

Alexandria ALEX

Alex-ID: agm007605892 · Space group: Pnma (#62)

Basic Information

Formula
ThGeHPd
Alex-ID
agm007605892
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
266.28
ų
Cell a
4.3937
Å
Cell b
7.7159
Å
Cell c
7.8546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGeHPd
Th
4.00 · 25.0%
Ge
4.00 · 25.0%
H
4.00 · 25.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.7775
eV/atom
Corrected total energy
-94.3290
eV
Raw total energy
-94.3290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
6.9990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1435_spg62

Decomposition

ThGeHPd

Computed at

2024-04-07 09:29:26

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: agm007605892).

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 agm007605892
data_agm007605892
_cell_length_a     4.39368
_cell_length_b     7.71589
_cell_length_c     7.85457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.27923
_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 0.25000 0.23186 0.99801 1.00000
  Th2 Th 0.75000 0.76814 0.00199 1.00000
  Th3 Th 0.75000 0.73186 0.50199 1.00000
  Th4 Th 0.25000 0.26814 0.49801 1.00000
  Ge1 Ge 0.25000 0.91941 0.27915 1.00000
  Ge2 Ge 0.75000 0.08059 0.72085 1.00000
  Ge3 Ge 0.75000 0.41941 0.22085 1.00000
  Ge4 Ge 0.25000 0.58059 0.77915 1.00000
  H1 H 0.75000 0.41887 0.50784 1.00000
  H2 H 0.25000 0.58113 0.49216 1.00000
  H3 H 0.25000 0.91887 0.99216 1.00000
  H4 H 0.75000 0.08113 0.00784 1.00000
  Pd1 Pd 0.25000 0.58746 0.23857 1.00000
  Pd2 Pd 0.75000 0.41254 0.76143 1.00000
  Pd3 Pd 0.75000 0.08746 0.26143 1.00000
  Pd4 Pd 0.25000 0.91254 0.73857 1.00000
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