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HEAS Data Platform · Materials Science Database

Th8Co18As11

Alexandria ALEX

Alex-ID: agm008291089 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Th8Co18As11
Alex-ID
agm008291089
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,220.48
ų
Cell a
18.8182
Å
Cell b
18.8182
Å
Cell c
3.9799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Co18As11
Th
16.00 · 21.6%
Co
36.00 · 48.6%
As
22.00 · 29.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.6804
eV/atom
Corrected total energy
-527.8507
eV
Raw total energy
-527.8507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
69.0598
Total magnetisation
23.2647
μB

Additional Information

Prototype ID

A8B11C18_0_spg187

Decomposition

Th2CoAs2 Th(CoAs)2 Co

Computed at

2025-02-07 03:00:05

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: agm008291089).

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 agm008291089
data_agm008291089
_cell_length_a     18.81821
_cell_length_b     18.81821
_cell_length_c     3.97987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00542
_cell_volume       1220.48372
_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 0.47644 0.95295 0.50000 1.00000
  Th2 Th 0.04705 0.52356 0.50000 1.00000
  Th3 Th 0.47646 0.52354 0.50000 1.00000
  Th4 Th 0.25986 0.51983 0.50000 1.00000
  Th5 Th 0.48017 0.74014 0.50000 1.00000
  Th6 Th 0.25970 0.74030 0.50000 1.00000
  Th7 Th 0.78068 0.56159 0.00000 1.00000
  Th8 Th 0.43841 0.21932 0.00000 1.00000
  Th9 Th 0.78093 0.21907 0.00000 1.00000
  Th10 Th 0.78083 0.78286 0.00000 1.00000
  Th11 Th 0.21723 0.99811 0.00000 1.00000
  Th12 Th 0.00189 0.78277 0.00000 1.00000
  Th13 Th 0.00205 0.21895 0.00000 1.00000
  Th14 Th 0.78105 0.99795 0.00000 1.00000
  Th15 Th 0.21714 0.21917 0.00000 1.00000
  Th16 Th 0.00014 0.99986 0.00000 1.00000
  Co1 Co 0.71055 0.42100 0.50000 1.00000
  Co2 Co 0.57900 0.28945 0.50000 1.00000
  Co3 Co 0.71063 0.28937 0.50000 1.00000
  Co4 Co 0.62901 0.70604 0.50000 1.00000
  Co5 Co 0.29392 0.92320 0.50000 1.00000
  Co6 Co 0.07680 0.70608 0.50000 1.00000
  Co7 Co 0.07700 0.37092 0.50000 1.00000
  Co8 Co 0.62908 0.92300 0.50000 1.00000
  Co9 Co 0.29396 0.37099 0.50000 1.00000
  Co10 Co 0.96789 0.36999 0.00000 1.00000
  Co11 Co 0.62982 0.59777 0.00000 1.00000
  Co12 Co 0.40223 0.37018 0.00000 1.00000
  Co13 Co 0.40236 0.03231 0.00000 1.00000
  Co14 Co 0.96769 0.59764 0.00000 1.00000
  Co15 Co 0.63001 0.03211 0.00000 1.00000
  Co16 Co 0.18448 0.36902 0.00000 1.00000
  Co17 Co 0.63098 0.81552 0.00000 1.00000
  Co18 Co 0.18441 0.81559 0.00000 1.00000
  Co19 Co 0.40690 0.81400 0.00000 1.00000
  Co20 Co 0.18600 0.59310 0.00000 1.00000
  Co21 Co 0.40682 0.59318 0.00000 1.00000
  Co22 Co 0.07402 0.14789 0.50000 1.00000
  Co23 Co 0.85211 0.92598 0.50000 1.00000
  Co24 Co 0.07381 0.92619 0.50000 1.00000
  Co25 Co 0.85776 0.36435 0.50000 1.00000
  Co26 Co 0.63553 0.49318 0.50000 1.00000
  Co27 Co 0.50682 0.36447 0.50000 1.00000
  Co28 Co 0.50695 0.14239 0.50000 1.00000
  Co29 Co 0.85761 0.49305 0.50000 1.00000
  Co30 Co 0.63565 0.14224 0.50000 1.00000
  Co31 Co 0.62054 0.24092 0.00000 1.00000
  Co32 Co 0.75908 0.37946 0.00000 1.00000
  Co33 Co 0.62047 0.37953 0.00000 1.00000
  Co34 Co 0.85343 0.70698 0.50000 1.00000
  Co35 Co 0.29302 0.14657 0.50000 1.00000
  Co36 Co 0.85364 0.14636 0.50000 1.00000
  As1 As 0.33320 0.66680 0.00000 1.00000
  As2 As 0.14606 0.29210 0.50000 1.00000
  As3 As 0.70790 0.85394 0.50000 1.00000
  As4 As 0.14593 0.85407 0.50000 1.00000
  As5 As 0.55182 0.66830 0.00000 1.00000
  As6 As 0.33169 0.88378 0.00000 1.00000
  As7 As 0.11622 0.66831 0.00000 1.00000
  As8 As 0.11636 0.44811 0.00000 1.00000
  As9 As 0.55189 0.88364 0.00000 1.00000
  As10 As 0.33170 0.44818 0.00000 1.00000
  As11 As 0.54778 0.09530 0.00000 1.00000
  As12 As 0.90470 0.45222 0.00000 1.00000
  As13 As 0.54765 0.45235 0.00000 1.00000
  As14 As 0.93007 0.29050 0.50000 1.00000
  As15 As 0.70930 0.63936 0.50000 1.00000
  As16 As 0.36064 0.29070 0.50000 1.00000
  As17 As 0.36075 0.07019 0.50000 1.00000
  As18 As 0.92981 0.63925 0.50000 1.00000
  As19 As 0.70950 0.06993 0.50000 1.00000
  As20 As 0.92718 0.85444 0.50000 1.00000
  As21 As 0.14556 0.07282 0.50000 1.00000
  As22 As 0.92739 0.07261 0.50000 1.00000
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