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Th2Mg2Sc7

Alexandria ALEX

Alex-ID: agm005572049 · Space group: C2/m (#12)

Basic Information

Formula
Th2Mg2Sc7
Alex-ID
agm005572049
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.69
ų
Cell a
3.3757
Å
Cell b
10.5138
Å
Cell c
11.8844
Å
α angle
62.20
°
β angle
64.91
°
γ angle
50.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mg2Sc7
Th
2.00 · 18.2%
Mg
2.00 · 18.2%
Sc
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
0.0287
eV/atom
Corrected total energy
-62.0386
eV
Raw total energy
-62.0386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_890_spg12

Decomposition

ThMgSc2 Sc

Computed at

2023-06-04 21:35:00.262191

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: agm005572049).

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 agm005572049
data_agm005572049
_cell_length_a     3.37568
_cell_length_b     10.51381
_cell_length_c     11.88437
_cell_angle_alpha  62.20294
_cell_angle_beta   64.90664
_cell_angle_gamma  50.19044
_cell_volume       281.68874
_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 0.78287 0.74004 0.82480 1.00000
  Th2 Th 0.21713 0.25996 0.17520 1.00000
  Mg1 Mg 0.63077 0.46378 0.62761 1.00000
  Mg2 Mg 0.36923 0.53622 0.37239 1.00000
  Sc1 Sc 0.08821 0.63091 0.10036 1.00000
  Sc2 Sc 0.28663 0.89677 0.27892 1.00000
  Sc3 Sc 0.91179 0.36909 0.89964 1.00000
  Sc4 Sc 0.71337 0.10323 0.72108 1.00000
  Sc5 Sc 0.47720 0.17459 0.44967 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.52280 0.82541 0.55033 1.00000
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