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AcCe2HfTh4

Alexandria ALEX

Alex-ID: agm013461687 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcCe2HfTh4
Alex-ID
agm013461687
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
246.23
ų
Cell a
4.9869
Å
Cell b
4.9869
Å
Cell c
9.9011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe2HfTh4
Ac
1.00 · 12.5%
Ce
2.00 · 25.0%
Hf
1.00 · 12.5%
Th
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1710
eV/atom
Formation energy
0.1516
eV/atom
Corrected total energy
-54.4060
eV
Raw total energy
-54.4060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_262_spg65

Decomposition

Ce3Th Ac CeTh3 Hf

Computed at

2024-06-29 04:16:43.249606

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: agm013461687).

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 agm013461687
data_agm013461687
_cell_length_a     4.98691
_cell_length_b     4.98691
_cell_length_c     9.90112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.23378
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.75547 1.00000
  Th2 Th 0.50000 0.00000 0.24453 1.00000
  Th3 Th 0.00000 0.50000 0.75547 1.00000
  Th4 Th 0.00000 0.50000 0.24453 1.00000
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