Navigation

HEAS Data Platform · Materials Science Database

Th3Mg7In4

Alexandria ALEX

Alex-ID: agm005705098 · Space group: C2/m (#12)

Basic Information

Formula
Th3Mg7In4
Alex-ID
agm005705098
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.05
ų
Cell a
4.7231
Å
Cell b
8.9703
Å
Cell c
9.2523
Å
α angle
73.14
°
β angle
75.21
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Mg7In4
Th
3.00 · 21.4%
Mg
7.00 · 50.0%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.1625
eV/atom
Corrected total energy
-46.7834
eV
Raw total energy
-46.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
7.0415
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

ThMgIn2 ThMgIn Mg

Computed at

2023-06-29 17:00:01.393212

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: agm005705098).

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 agm005705098
data_agm005705098
_cell_length_a     4.72305
_cell_length_b     8.97031
_cell_length_c     9.25235
_cell_angle_alpha  73.13815
_cell_angle_beta   75.21245
_cell_angle_gamma  74.73638
_cell_volume       355.05277
_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 0.30081 0.18919 0.20918 1.00000
  Th2 Th 0.69919 0.81081 0.79082 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.33518 0.81513 0.51450 1.00000
  Mg2 Mg 0.49099 0.19964 0.81838 1.00000
  Mg3 Mg 0.84420 0.38007 0.93152 1.00000
  Mg4 Mg 0.66482 0.18487 0.48550 1.00000
  Mg5 Mg 0.15580 0.61993 0.06848 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50901 0.80036 0.18162 1.00000
  In1 In 0.64945 0.46087 0.24022 1.00000
  In2 In 0.35054 0.53913 0.75978 1.00000
  In3 In 0.87489 0.90661 0.34360 1.00000
  In4 In 0.12510 0.09339 0.65640 1.00000
Get direct link