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AcTh2WC4

Alexandria ALEX

Alex-ID: agm004780751 · Space group: Cmcm (#63)

Basic Information

Formula
AcTh2WC4
Alex-ID
agm004780751
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
305.33
ų
Cell a
3.7099
Å
Cell b
6.6773
Å
Cell c
12.8304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTh2WC4
Ac
2.00 · 12.5%
Th
4.00 · 25.0%
W
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.0824
eV/atom
Corrected total energy
-138.9224
eV
Raw total energy
-138.9224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

AcC2 ThC2 Th2W2C3 Ac

Computed at

2022-07-13 11:28:00.577027

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: agm004780751).

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 agm004780751
data_agm004780751
_cell_length_a     3.70994
_cell_length_b     6.67734
_cell_length_c     12.83045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.12896
_cell_volume       305.33172
_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
  Ac1 Ac 0.09810 0.19621 0.75000 1.00000
  Ac2 Ac 0.90190 0.80379 0.25000 1.00000
  Th1 Th 0.36917 0.73834 0.54033 1.00000
  Th2 Th 0.63083 0.26166 0.04033 1.00000
  Th3 Th 0.63083 0.26166 0.45967 1.00000
  Th4 Th 0.36917 0.73834 0.95967 1.00000
  W1 W 0.83103 0.66205 0.75000 1.00000
  W2 W 0.16897 0.33795 0.25000 1.00000
  C1 C 0.26072 0.52144 0.12874 1.00000
  C2 C 0.73928 0.47856 0.62874 1.00000
  C3 C 0.73928 0.47856 0.87126 1.00000
  C4 C 0.26072 0.52144 0.37126 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.40758 0.81516 0.75000 1.00000
  C8 C 0.59242 0.18484 0.25000 1.00000
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