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Th2Zn5Cd

Alexandria ALEX

Alex-ID: agm005990577 · Space group: Cmcm (#63)

Basic Information

Formula
Th2Zn5Cd
Alex-ID
agm005990577
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
334.58
ų
Cell a
4.4530
Å
Cell b
8.5708
Å
Cell c
9.0782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zn5Cd
Th
4.00 · 25.0%
Zn
10.00 · 62.5%
Cd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.2207
eV/atom
Corrected total energy
-47.8496
eV
Raw total energy
-47.8496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
14.4383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Th3Zn8Cd3 ThZn3 ThZn2

Computed at

2023-09-06 06:20:40

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: agm005990577).

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 agm005990577
data_agm005990577
_cell_length_a     4.45296
_cell_length_b     8.57075
_cell_length_c     9.07817
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.05681
_cell_volume       334.57576
_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 0.79457 0.58914 0.75000 1.00000
  Th2 Th 0.20543 0.41086 0.25000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18494 0.36987 0.89213 1.00000
  Zn2 Zn 0.81506 0.63013 0.10787 1.00000
  Zn3 Zn 0.18494 0.36987 0.60787 1.00000
  Zn4 Zn 0.81506 0.63013 0.39213 1.00000
  Zn5 Zn 0.34592 0.69183 0.98346 1.00000
  Zn6 Zn 0.65408 0.30817 0.01654 1.00000
  Zn7 Zn 0.34592 0.69183 0.51654 1.00000
  Zn8 Zn 0.65408 0.30817 0.48346 1.00000
  Zn9 Zn 0.60220 0.20440 0.75000 1.00000
  Zn10 Zn 0.39780 0.79560 0.25000 1.00000
  Cd1 Cd 0.44454 0.88907 0.75000 1.00000
  Cd2 Cd 0.55546 0.11093 0.25000 1.00000
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