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Th2GeP

Alexandria ALEX

Alex-ID: agm005670072 · Space group: C2/c (#15)

Basic Information

Formula
Th2GeP
Alex-ID
agm005670072
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
427.21
ų
Cell a
7.3111
Å
Cell b
7.3275
Å
Cell c
9.4567
Å
α angle
104.96
°
β angle
104.89
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2GeP
Th
8.00 · 50.0%
Ge
4.00 · 25.0%
P
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.1498
eV/atom
Corrected total energy
-117.8846
eV
Raw total energy
-117.8846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
10.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

Th6Ge5P Th4GeP3

Computed at

2023-07-13 08:00:29.205720

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: agm005670072).

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 agm005670072
data_agm005670072
_cell_length_a     7.31106
_cell_length_b     7.32752
_cell_length_c     9.45670
_cell_angle_alpha  104.95958
_cell_angle_beta   104.89071
_cell_angle_gamma  109.53976
_cell_volume       427.20872
_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 0.17882 0.43438 0.37493 1.00000
  Th2 Th 0.56519 0.30995 0.12500 1.00000
  Th3 Th 0.05981 0.81505 0.12500 1.00000
  Th4 Th 0.30389 0.05946 0.62507 1.00000
  Th5 Th 0.69611 0.94054 0.37493 1.00000
  Th6 Th 0.94019 0.18495 0.87500 1.00000
  Th7 Th 0.43481 0.69005 0.87500 1.00000
  Th8 Th 0.82118 0.56562 0.62507 1.00000
  Ge1 Ge 0.56189 0.81189 0.62377 1.00000
  Ge2 Ge 0.68688 0.43688 0.87376 1.00000
  Ge3 Ge 0.31312 0.56312 0.12624 1.00000
  Ge4 Ge 0.43811 0.18811 0.37623 1.00000
  P1 P 0.18827 0.93827 0.87654 1.00000
  P2 P 0.93680 0.68680 0.37360 1.00000
  P3 P 0.06320 0.31320 0.62640 1.00000
  P4 P 0.81173 0.06173 0.12346 1.00000
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