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Th3Zn4

Alexandria ALEX

Alex-ID: agm007945238 · Space group: Immm (#71)

Basic Information

Formula
Th3Zn4
Alex-ID
agm007945238
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
163.50
ų
Cell a
10.4129
Å
Cell b
10.4129
Å
Cell c
10.4129
Å
α angle
160.06
°
β angle
154.85
°
γ angle
32.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Zn4
Th
3.00 · 42.9%
Zn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-28.7804
eV
Raw total energy
-28.7804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
6.7543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_10_spg166

Decomposition

Th2Zn ThZn2

Computed at

2025-04-19 23:19:01

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: agm007945238).

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 agm007945238
data_agm007945238
_cell_length_a     10.41294
_cell_length_b     10.41294
_cell_length_c     10.41294
_cell_angle_alpha  160.06286
_cell_angle_beta   154.84871
_cell_angle_gamma  32.30063
_cell_volume       163.50307
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.69618 0.19618 0.50000 1.00000
  Th3 Th 0.30382 0.80382 0.50000 1.00000
  Zn1 Zn 0.56544 0.56544 0.00000 1.00000
  Zn2 Zn 0.43456 0.43456 0.00000 1.00000
  Zn3 Zn 0.13575 0.63575 0.50000 1.00000
  Zn4 Zn 0.86425 0.36425 0.50000 1.00000
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