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HEAS Data Platform · Materials Science Database

Th5Sc3(Co4P3)4

Alexandria ALEX

Alex-ID: agm017125365 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Th5Sc3(Co4P3)4
Alex-ID
agm017125365
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
507.39
ų
Cell a
12.3892
Å
Cell b
12.3892
Å
Cell c
3.8170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Sc3(Co4P3)4
Th
5.00 · 13.9%
Sc
3.00 · 8.3%
Co
16.00 · 44.4%
P
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0189
eV/atom
Corrected total energy
-271.6853
eV
Raw total energy
-271.6853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
19.2910
Total magnetisation
1.0612
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

Th5Sc3(Co4P3)4

Computed at

2024-08-24 23:45:02.605767

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: agm017125365).

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 agm017125365
data_agm017125365
_cell_length_a     12.38918
_cell_length_b     12.38918
_cell_length_c     3.81702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       507.38730
_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 0.81478 0.81478 0.50000 1.00000
  Th2 Th 0.18522 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.18522 0.50000 1.00000
  Th4 Th 0.66667 0.33333 0.00000 1.00000
  Th5 Th 0.33333 0.66667 0.00000 1.00000
  Sc1 Sc 0.43447 0.43447 0.00000 1.00000
  Sc2 Sc 0.56553 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.56553 0.00000 1.00000
  Co1 Co 0.27862 0.27862 0.50000 1.00000
  Co2 Co 0.72138 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.72138 0.50000 1.00000
  Co4 Co 0.81869 0.62462 0.00000 1.00000
  Co5 Co 0.37538 0.19407 0.00000 1.00000
  Co6 Co 0.80593 0.18131 0.00000 1.00000
  Co7 Co 0.19407 0.37538 0.00000 1.00000
  Co8 Co 0.18131 0.80593 0.00000 1.00000
  Co9 Co 0.62462 0.81869 0.00000 1.00000
  Co10 Co 0.64387 0.51906 0.50000 1.00000
  Co11 Co 0.48094 0.12481 0.50000 1.00000
  Co12 Co 0.87519 0.35613 0.50000 1.00000
  Co13 Co 0.12481 0.48094 0.50000 1.00000
  Co14 Co 0.35613 0.87519 0.50000 1.00000
  Co15 Co 0.51906 0.64387 0.50000 1.00000
  Co16 Co 0.00000 0.00000 0.00000 1.00000
  P1 P 0.18222 0.18222 0.00000 1.00000
  P2 P 0.81778 0.00000 0.00000 1.00000
  P3 P 0.00000 0.81778 0.00000 1.00000
  P4 P 0.83211 0.52672 0.50000 1.00000
  P5 P 0.47328 0.30539 0.50000 1.00000
  P6 P 0.69461 0.16789 0.50000 1.00000
  P7 P 0.30539 0.47328 0.50000 1.00000
  P8 P 0.16789 0.69461 0.50000 1.00000
  P9 P 0.52672 0.83211 0.50000 1.00000
  P10 P 0.63811 0.63811 0.00000 1.00000
  P11 P 0.36189 0.00000 0.00000 1.00000
  P12 P 0.00000 0.36189 0.00000 1.00000
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