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Ca2Hf3ThAs6

Alexandria ALEX

Alex-ID: agm034873902 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Hf3ThAs6
Alex-ID
agm034873902
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.99
ų
Cell a
9.0503
Å
Cell b
9.0503
Å
Cell c
8.1463
Å
α angle
75.14
°
β angle
104.86
°
γ angle
154.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Hf3ThAs6
Ca
2.00 · 16.7%
Hf
3.00 · 25.0%
Th
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.1684
eV/atom
Corrected total energy
-83.2049
eV
Raw total energy
-83.2049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.0989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

Ca3Hf4ThAs8 CaTh3As4 HfAs

Computed at

2025-02-27 02:16:41

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: agm034873902).

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 agm034873902
data_agm034873902
_cell_length_a     9.05033
_cell_length_b     9.05033
_cell_length_c     8.14625
_cell_angle_alpha  75.13511
_cell_angle_beta   104.86489
_cell_angle_gamma  154.61388
_cell_volume       275.99191
_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 0.83080 0.16920 0.16023 1.00000
  Ca2 Ca 0.16920 0.83080 0.83977 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.83229 0.16771 0.66624 1.00000
  Hf3 Hf 0.16771 0.83229 0.33376 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  As1 As 0.32757 0.67243 0.42687 1.00000
  As2 As 0.66064 0.33936 0.09970 1.00000
  As3 As 0.67243 0.32757 0.57313 1.00000
  As4 As 0.99623 0.00377 0.76620 1.00000
  As5 As 0.00377 0.99623 0.23380 1.00000
  As6 As 0.33936 0.66064 0.90030 1.00000
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