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HEAS Data Platform · Materials Science Database

CaThNi10

Alexandria ALEX

Alex-ID: agm005592736 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CaThNi10
Alex-ID
agm005592736
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
167.42
ų
Cell a
3.9729
Å
Cell b
4.9433
Å
Cell c
8.5249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaThNi10
Ca
1.00 · 8.3%
Th
1.00 · 8.3%
Ni
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.2593
eV/atom
Corrected total energy
-70.3744
eV
Raw total energy
-70.3743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.5825
Total magnetisation
2.8261
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

Ca5Ni19 ThNi5 Ni

Computed at

2023-06-09 04:36:11.203863

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: agm005592736).

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 agm005592736
data_agm005592736
_cell_length_a     3.97286
_cell_length_b     4.94332
_cell_length_c     8.52495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.42246
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.33344 1.00000
  Ni2 Ni 0.00000 0.50000 0.83248 1.00000
  Ni3 Ni 0.00000 0.50000 0.16752 1.00000
  Ni4 Ni 0.00000 0.00000 0.66656 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  Ni7 Ni 0.50000 0.25198 0.25149 1.00000
  Ni8 Ni 0.50000 0.74802 0.74851 1.00000
  Ni9 Ni 0.50000 0.74802 0.25149 1.00000
  Ni10 Ni 0.50000 0.25198 0.74851 1.00000
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