Navigation

HEAS Data Platform · Materials Science Database

ThZrCo10

Alexandria ALEX

Alex-ID: agm005597682 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
ThZrCo10
Alex-ID
agm005597682
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
162.94
ų
Cell a
3.9865
Å
Cell b
4.8460
Å
Cell c
8.4346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZrCo10
Th
1.00 · 8.3%
Zr
1.00 · 8.3%
Co
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-88.5881
eV
Raw total energy
-88.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.6946
Total magnetisation
12.5096
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

Zr6Co23 Th2Co17 ThZr2Co9

Computed at

2023-06-09 05:04:58.996555

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: agm005597682).

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 agm005597682
data_agm005597682
_cell_length_a     3.98645
_cell_length_b     4.84605
_cell_length_c     8.43461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.94429
_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 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.32433 1.00000
  Co2 Co 0.00000 0.50000 0.84155 1.00000
  Co3 Co 0.00000 0.50000 0.15845 1.00000
  Co4 Co 0.00000 0.00000 0.67567 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.50000 0.50000 0.00000 1.00000
  Co7 Co 0.50000 0.24171 0.23918 1.00000
  Co8 Co 0.50000 0.75829 0.76082 1.00000
  Co9 Co 0.50000 0.75829 0.23918 1.00000
  Co10 Co 0.50000 0.24171 0.76082 1.00000
Get direct link