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Ca3Th2Ge3

Alexandria ALEX

Alex-ID: agm009793547 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca3Th2Ge3
Alex-ID
agm009793547
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
450.79
ų
Cell a
8.7196
Å
Cell b
8.7196
Å
Cell c
6.8461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Th2Ge3
Ca
6.00 · 37.5%
Th
4.00 · 25.0%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.5899
eV/atom
Corrected total energy
-78.8439
eV
Raw total energy
-78.8439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5967
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Th3Ge2 Ca2Ge ThGe

Computed at

2024-05-03 14:33:36.413211

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: agm009793547).

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 agm009793547
data_agm009793547
_cell_length_a     8.71963
_cell_length_b     8.71963
_cell_length_c     6.84610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       450.78561
_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
  Ca1 Ca 0.24759 0.24759 0.25000 1.00000
  Ca2 Ca 0.75241 0.00000 0.25000 1.00000
  Ca3 Ca 0.00000 0.75241 0.25000 1.00000
  Ca4 Ca 0.75241 0.75241 0.75000 1.00000
  Ca5 Ca 0.24759 0.00000 0.75000 1.00000
  Ca6 Ca 0.00000 0.24759 0.75000 1.00000
  Th1 Th 0.33333 0.66667 0.00000 1.00000
  Th2 Th 0.66667 0.33333 0.50000 1.00000
  Th3 Th 0.66667 0.33333 0.00000 1.00000
  Th4 Th 0.33333 0.66667 0.50000 1.00000
  Ge1 Ge 0.60398 0.60398 0.25000 1.00000
  Ge2 Ge 0.39602 0.00000 0.25000 1.00000
  Ge3 Ge 0.00000 0.39602 0.25000 1.00000
  Ge4 Ge 0.39602 0.39602 0.75000 1.00000
  Ge5 Ge 0.60398 0.00000 0.75000 1.00000
  Ge6 Ge 0.00000 0.60398 0.75000 1.00000
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