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Th5(MgIn)3

Alexandria ALEX

Alex-ID: agm005684933 · Space group: P-62m (#189)

Basic Information

Formula
Th5(MgIn)3
Alex-ID
agm005684933
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
322.08
ų
Cell a
3.2938
Å
Cell b
10.6261
Å
Cell c
10.6262
Å
α angle
120.00
°
β angle
90.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(MgIn)3
Th
5.00 · 45.5%
Mg
3.00 · 27.3%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4520
eV/atom
Formation energy
0.2631
eV/atom
Corrected total energy
-47.3109
eV
Raw total energy
-47.3109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

ThMgIn Th

Computed at

2023-06-24 09:09:27.197875

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: agm005684933).

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 agm005684933
data_agm005684933
_cell_length_a     3.29381
_cell_length_b     10.62614
_cell_length_c     10.62620
_cell_angle_alpha  120.00310
_cell_angle_beta   90.02530
_cell_angle_gamma  89.98689
_cell_volume       322.08410
_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 0.50000 0.66666 0.33333 1.00000
  Th2 Th 0.50000 0.33333 0.66667 1.00000
  Th3 Th 0.50010 0.35330 0.00002 1.00000
  Th4 Th 0.50010 0.64673 0.64670 1.00000
  Th5 Th 0.49980 0.99998 0.35327 1.00000
  Mg1 Mg 0.49992 0.84433 1.00000 1.00000
  Mg2 Mg 0.49993 0.15567 0.15567 1.00000
  Mg3 Mg 0.50015 0.00000 0.84433 1.00000
  In1 In 0.99999 0.61829 0.99997 1.00000
  In2 In 0.00002 0.00004 0.61832 1.00000
  In3 In 0.99999 0.38168 0.38172 1.00000
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