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ThCoAs3

Alexandria ALEX

Alex-ID: agm003728056 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
ThCoAs3
Alex-ID
agm003728056
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
389.70
ų
Cell a
5.6064
Å
Cell b
5.7274
Å
Cell c
12.1363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCoAs3
Th
4.00 · 20.0%
Co
4.00 · 20.0%
As
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.7004
eV/atom
Corrected total energy
-127.9870
eV
Raw total energy
-127.9870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
9.9132
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC3_352_spg57

Decomposition

Th3As4 Th(CoAs)2 CoAs2

Computed at

2022-04-30 00:22:02.657593

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: agm003728056).

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 agm003728056
data_agm003728056
_cell_length_a     5.60643
_cell_length_b     5.72736
_cell_length_c     12.13627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.69645
_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 0.75000 0.49843 0.69782 1.00000
  Th2 Th 0.25000 0.50157 0.30218 1.00000
  Th3 Th 0.75000 0.99843 0.30218 1.00000
  Th4 Th 0.25000 0.00157 0.69782 1.00000
  Co1 Co 0.50000 0.25000 0.08456 1.00000
  Co2 Co 0.00000 0.75000 0.91544 1.00000
  Co3 Co 0.50000 0.75000 0.91544 1.00000
  Co4 Co 0.00000 0.25000 0.08456 1.00000
  As1 As 0.00000 0.25000 0.49898 1.00000
  As2 As 0.50000 0.75000 0.50102 1.00000
  As3 As 0.00000 0.75000 0.50102 1.00000
  As4 As 0.50000 0.25000 0.49898 1.00000
  As5 As 0.25000 0.09514 0.94550 1.00000
  As6 As 0.75000 0.90486 0.05450 1.00000
  As7 As 0.25000 0.59514 0.05450 1.00000
  As8 As 0.75000 0.40486 0.94550 1.00000
  As9 As 0.25000 0.50390 0.78477 1.00000
  As10 As 0.75000 0.49610 0.21523 1.00000
  As11 As 0.25000 0.00390 0.21523 1.00000
  As12 As 0.75000 0.99610 0.78477 1.00000
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