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Th3Sc7Tc4

Alexandria ALEX

Alex-ID: agm005703980 · Space group: C2/m (#12)

Basic Information

Formula
Th3Sc7Tc4
Alex-ID
agm005703980
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.93
ų
Cell a
4.0058
Å
Cell b
8.7865
Å
Cell c
9.8605
Å
α angle
73.17
°
β angle
78.28
°
γ angle
76.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Sc7Tc4
Th
3.00 · 21.4%
Sc
7.00 · 50.0%
Tc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.1144
eV/atom
Corrected total energy
-109.6538
eV
Raw total energy
-109.6538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

ThSc2Tc ThScTc Sc3Tc

Computed at

2023-06-29 18:24:43.205724

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: agm005703980).

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 agm005703980
data_agm005703980
_cell_length_a     4.00575
_cell_length_b     8.78646
_cell_length_c     9.86046
_cell_angle_alpha  73.17377
_cell_angle_beta   78.28041
_cell_angle_gamma  76.82356
_cell_volume       319.92755
_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 0.29562 0.19053 0.21824 1.00000
  Th2 Th 0.70438 0.80947 0.78176 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.32455 0.84757 0.50332 1.00000
  Sc2 Sc 0.49236 0.24066 0.77462 1.00000
  Sc3 Sc 0.83402 0.40518 0.92678 1.00000
  Sc4 Sc 0.67545 0.15243 0.49668 1.00000
  Sc5 Sc 0.16598 0.59482 0.07322 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.50764 0.75934 0.22538 1.00000
  Tc1 Tc 0.66337 0.42741 0.24584 1.00000
  Tc2 Tc 0.33662 0.57259 0.75416 1.00000
  Tc3 Tc 0.88205 0.93391 0.30200 1.00000
  Tc4 Tc 0.11795 0.06609 0.69800 1.00000
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