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ThMgSc

Alexandria ALEX

Alex-ID: agm017666551 · Space group: P4mm (#99)

Basic Information

Formula
ThMgSc
Alex-ID
agm017666551
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
159.05
ų
Cell a
3.5717
Å
Cell b
3.5717
Å
Cell c
12.4679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgSc
Th
2.00 · 33.3%
Mg
2.00 · 33.3%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-30.6904
eV
Raw total energy
-30.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.9409
Total magnetisation
0.1087
μB

Additional Information

Prototype ID

ABC_2363_spg6

Decomposition

MgSc Th

Computed at

2025-04-15 19:46:20

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: agm017666551).

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 agm017666551
data_agm017666551
_cell_length_a     3.57168
_cell_length_b     3.57168
_cell_length_c     12.46789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.05152
_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 0.00000 0.82035 1.00000
  Th2 Th 0.50000 0.50000 0.62065 1.00000
  Mg1 Mg 0.00000 0.00000 0.14877 1.00000
  Mg2 Mg 0.00000 0.00000 0.43933 1.00000
  Sc1 Sc 0.50000 0.50000 0.29583 1.00000
  Sc2 Sc 0.50000 0.50000 0.99971 1.00000
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