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Th2MgZnRu2

Alexandria ALEX

Alex-ID: agm058961894 · Space group: Ibam (#72)

Basic Information

Formula
Th2MgZnRu2
Alex-ID
agm058961894
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
249.84
ų
Cell a
8.9088
Å
Cell b
8.9088
Å
Cell c
5.6178
Å
α angle
71.63
°
β angle
108.37
°
γ angle
143.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgZnRu2
Th
4.00 · 33.3%
Mg
2.00 · 16.7%
Zn
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.4397
eV/atom
Corrected total energy
-77.8151
eV
Raw total energy
-77.8150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
5.8855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

ThZnRu ThMgRu

Computed at

2025-02-07 09:42:18

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: agm058961894).

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 agm058961894
data_agm058961894
_cell_length_a     8.90885
_cell_length_b     8.90885
_cell_length_c     5.61778
_cell_angle_alpha  71.63447
_cell_angle_beta   108.36553
_cell_angle_gamma  143.56109
_cell_volume       249.83699
_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 0.08787 0.42204 0.33299 1.00000
  Th2 Th 0.57796 0.91213 0.83299 1.00000
  Th3 Th 0.42204 0.08787 0.16701 1.00000
  Th4 Th 0.91213 0.57796 0.66701 1.00000
  Mg1 Mg 0.99986 0.99986 0.25000 1.00000
  Mg2 Mg 0.00014 0.00014 0.75000 1.00000
  Zn1 Zn 0.50016 0.50016 0.75000 1.00000
  Zn2 Zn 0.49984 0.49984 0.25000 1.00000
  Ru1 Ru 0.38163 0.11942 0.63098 1.00000
  Ru2 Ru 0.61837 0.88058 0.36902 1.00000
  Ru3 Ru 0.11942 0.38163 0.86902 1.00000
  Ru4 Ru 0.88058 0.61837 0.13098 1.00000
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