Navigation

HEAS Data Platform · Materials Science Database

Ca(Th2C)4

Alexandria ALEX

Alex-ID: agm097794112 · Space group: Cm (#8)

Basic Information

Formula
Ca(Th2C)4
Alex-ID
agm097794112
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
327.06
ų
Cell a
3.6327
Å
Cell b
10.7601
Å
Cell c
9.9814
Å
α angle
121.14
°
β angle
100.49
°
γ angle
80.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Th2C)4
Ca
1.00 · 7.7%
Th
8.00 · 61.5%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.1386
eV/atom
Corrected total energy
-100.0790
eV
Raw total energy
-100.0790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
14.0502
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB4C8_351_spg2

Decomposition

Th3C2 Ca Th

Computed at

2025-06-20 19:58:22

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: agm097794112).

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 agm097794112
data_agm097794112
_cell_length_a     3.63274
_cell_length_b     10.76013
_cell_length_c     9.98140
_cell_angle_alpha  121.14303
_cell_angle_beta   100.48885
_cell_angle_gamma  80.28426
_cell_volume       327.05751
_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 0.11276 0.99170 0.98736 1.00000
  Th1 Th 0.78309 0.01487 0.34915 1.00000
  Th2 Th 0.48431 0.34558 0.08374 1.00000
  Th3 Th 0.82021 0.33426 0.74276 1.00000
  Th4 Th 0.62719 0.66498 0.68892 1.00000
  Th5 Th 0.15270 0.34084 0.41439 1.00000
  Th6 Th 0.96595 0.66616 0.36844 1.00000
  Th7 Th 0.30967 0.65486 0.04394 1.00000
  Th8 Th 0.44830 0.99426 0.66006 1.00000
  C1 C 0.04215 0.82843 0.68284 1.00000
  C2 C 0.89537 0.49516 0.05534 1.00000
  C3 C 0.55788 0.50234 0.38805 1.00000
  C4 C 0.30041 0.16656 0.53501 1.00000
Get direct link