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Th2MgIn5

Alexandria ALEX

Alex-ID: agm044623055 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Th2MgIn5
Alex-ID
agm044623055
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
422.70
ų
Cell a
4.7588
Å
Cell b
6.6603
Å
Cell c
13.3364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgIn5
Th
4.00 · 25.0%
Mg
2.00 · 12.5%
In
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3097
eV/atom
Corrected total energy
-65.5300
eV
Raw total energy
-65.5300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Th2MgIn5

Computed at

2025-01-26 06:47:51

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: agm044623055).

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 agm044623055
data_agm044623055
_cell_length_a     4.75878
_cell_length_b     6.66032
_cell_length_c     13.33642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.69772
_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 0.26377 0.12898 1.00000
  Th2 Th 0.00000 0.73623 0.87102 1.00000
  Th3 Th 0.00000 0.23623 0.62898 1.00000
  Th4 Th 0.00000 0.76377 0.37102 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.50880 0.25358 1.00000
  In4 In 0.50000 0.49120 0.74642 1.00000
  In5 In 0.50000 0.99120 0.75358 1.00000
  In6 In 0.50000 0.00880 0.24642 1.00000
  In7 In 0.00000 0.26505 0.38067 1.00000
  In8 In 0.00000 0.73495 0.61933 1.00000
  In9 In 0.00000 0.23495 0.88067 1.00000
  In10 In 0.00000 0.76505 0.11933 1.00000
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