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ThMg3Sc4

Alexandria ALEX

Alex-ID: agm005995143 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThMg3Sc4
Alex-ID
agm005995143
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
195.74
ų
Cell a
3.5410
Å
Cell b
3.5410
Å
Cell c
15.6117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg3Sc4
Sc
4.00 · 50.0%
Mg
3.00 · 37.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.0329
eV/atom
Corrected total energy
-37.7958
eV
Raw total energy
-37.7958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
9.2307
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Mg2Sc3 MgSc Th

Computed at

2023-09-29 13:14:23.961172

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: agm005995143).

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 agm005995143
data_agm005995143
_cell_length_a     3.54095
_cell_length_b     3.54095
_cell_length_c     15.61166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.74412
_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
  Sc1 Sc 0.00000 0.00000 0.85673 1.00000
  Sc2 Sc 0.00000 0.00000 0.14327 1.00000
  Sc3 Sc 0.00000 0.00000 0.38439 1.00000
  Sc4 Sc 0.00000 0.00000 0.61561 1.00000
  Mg1 Mg 0.50000 0.50000 0.26406 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.73594 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
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