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Th2MgSc4

Alexandria ALEX

Alex-ID: agm005963822 · Space group: I4/mcm (#140)

Basic Information

Formula
Th2MgSc4
Alex-ID
agm005963822
Elements
3
Sites
14
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
400.45
ų
Cell a
9.3734
Å
Cell b
9.3734
Å
Cell c
9.3734
Å
α angle
64.93
°
β angle
135.38
°
γ angle
135.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgSc4
Th
4.00 · 28.6%
Mg
2.00 · 14.3%
Sc
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2965
eV/atom
Formation energy
0.2810
eV/atom
Corrected total energy
-79.5969
eV
Raw total energy
-79.5969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3153
Total magnetisation
0.8478
μB

Additional Information

Prototype ID

AB2C4_480_spg140

Decomposition

ThMgSc2 Th Sc

Computed at

2023-10-13 21:16:39

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: agm005963822).

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 agm005963822
data_agm005963822
_cell_length_a     9.37338
_cell_length_b     9.37338
_cell_length_c     9.37338
_cell_angle_alpha  64.93309
_cell_angle_beta   135.38467
_cell_angle_gamma  135.38468
_cell_volume       400.44739
_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 0.80582 0.15291 0.65291 1.00000
  Th2 Th 0.19418 0.84709 0.34709 1.00000
  Th3 Th 0.50000 0.65291 0.84709 1.00000
  Th4 Th 0.50000 0.34709 0.15291 1.00000
  Mg1 Mg 0.00000 0.25000 0.25000 1.00000
  Mg2 Mg 0.00000 0.75000 0.75000 1.00000
  Sc1 Sc 0.80031 0.81919 0.31919 1.00000
  Sc2 Sc 0.19969 0.51888 0.01888 1.00000
  Sc3 Sc 0.50000 0.31919 0.51888 1.00000
  Sc4 Sc 0.50000 0.01888 0.81919 1.00000
  Sc5 Sc 0.50000 0.98112 0.18081 1.00000
  Sc6 Sc 0.50000 0.68081 0.48112 1.00000
  Sc7 Sc 0.80031 0.48112 0.98112 1.00000
  Sc8 Sc 0.19969 0.18081 0.68081 1.00000
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