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Th4GeP2H

Alexandria ALEX

Alex-ID: agm007489266 · Space group: Cmcm (#63)

Basic Information

Formula
Th4GeP2H
Alex-ID
agm007489266
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
387.87
ų
Cell a
7.0503
Å
Cell b
7.0503
Å
Cell c
13.9964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4GeP2H
Th
8.00 · 50.0%
Ge
2.00 · 12.5%
P
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-1.0417
eV/atom
Corrected total energy
-113.4000
eV
Raw total energy
-113.4000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Th3Ge2 Th2PH2 ThP

Computed at

2024-05-14 02:30:29.524185

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: agm007489266).

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 agm007489266
data_agm007489266
_cell_length_a     7.05032
_cell_length_b     7.05032
_cell_length_c     13.99637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.11619
_cell_volume       387.87017
_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 0.22575 0.77425 0.11946 1.00000
  Th2 Th 0.77425 0.22575 0.61946 1.00000
  Th3 Th 0.77425 0.22575 0.88054 1.00000
  Th4 Th 0.22575 0.77425 0.38054 1.00000
  Th5 Th 0.50000 0.50000 0.50000 1.00000
  Th6 Th 0.50000 0.50000 0.00000 1.00000
  Th7 Th 0.05626 0.94374 0.75000 1.00000
  Th8 Th 0.94374 0.05626 0.25000 1.00000
  Ge1 Ge 0.39246 0.60754 0.75000 1.00000
  Ge2 Ge 0.60754 0.39246 0.25000 1.00000
  P1 P 0.13573 0.86427 0.56309 1.00000
  P2 P 0.86427 0.13573 0.06309 1.00000
  P3 P 0.86427 0.13573 0.43691 1.00000
  P4 P 0.13573 0.86427 0.93691 1.00000
  H1 H 0.65917 0.34083 0.75000 1.00000
  H2 H 0.34083 0.65917 0.25000 1.00000
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