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Ca2Th2Sc5

Alexandria ALEX

Alex-ID: agm010021452 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Th2Sc5
Alex-ID
agm010021452
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.39
ų
Cell a
7.7854
Å
Cell b
7.7854
Å
Cell c
10.2862
Å
α angle
77.26
°
β angle
77.26
°
γ angle
25.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Th2Sc5
Ca
2.00 · 22.2%
Th
2.00 · 22.2%
Sc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
0.1440
eV/atom
Corrected total energy
-49.2101
eV
Raw total energy
-49.2101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6130
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

Ca Th Sc

Computed at

2024-06-24 11:43:17.661077

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: agm010021452).

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 agm010021452
data_agm010021452
_cell_length_a     7.78542
_cell_length_b     7.78542
_cell_length_c     10.28623
_cell_angle_alpha  77.26324
_cell_angle_beta   77.26324
_cell_angle_gamma  25.49208
_cell_volume       261.39046
_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
  Ca1 Ca 0.67622 0.67622 0.77764 1.00000
  Ca2 Ca 0.32378 0.32378 0.22236 1.00000
  Th1 Th 0.00338 0.00338 0.32934 1.00000
  Th2 Th 0.99662 0.99662 0.67066 1.00000
  Sc1 Sc 0.65437 0.65437 0.45016 1.00000
  Sc2 Sc 0.34563 0.34563 0.54984 1.00000
  Sc3 Sc 0.65459 0.65459 0.11182 1.00000
  Sc4 Sc 0.34541 0.34541 0.88818 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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