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ThMgSc5

Alexandria ALEX

Alex-ID: agm005804957 · Space group: P4/mmm (#123)

Basic Information

Formula
ThMgSc5
Alex-ID
agm005804957
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.83
ų
Cell a
4.7987
Å
Cell b
4.7987
Å
Cell c
8.2002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgSc5
Th
1.00 · 14.3%
Mg
1.00 · 14.3%
Sc
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
0.2110
eV/atom
Corrected total energy
-39.1977
eV
Raw total energy
-39.1977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

ThMgSc2 Sc

Computed at

2023-07-14 12:42:25.342061

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: agm005804957).

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 agm005804957
data_agm005804957
_cell_length_a     4.79867
_cell_length_b     4.79867
_cell_length_c     8.20017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.82737
_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 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.77317 1.00000
  Sc2 Sc 0.00000 0.50000 0.22683 1.00000
  Sc3 Sc 0.50000 0.00000 0.77317 1.00000
  Sc4 Sc 0.50000 0.00000 0.22683 1.00000
  Sc5 Sc 0.50000 0.50000 0.50000 1.00000
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