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CePr2Th4Ta

Alexandria ALEX

Alex-ID: agm012616413 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CePr2Th4Ta
Alex-ID
agm012616413
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
483.48
ų
Cell a
7.0574
Å
Cell b
7.0574
Å
Cell c
12.0731
Å
α angle
71.91
°
β angle
71.91
°
γ angle
59.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2Th4Ta
Ce
2.00 · 12.5%
Pr
4.00 · 25.0%
Th
8.00 · 50.0%
Ta
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2496
eV/atom
Formation energy
0.2352
eV/atom
Corrected total energy
-110.3247
eV
Raw total energy
-110.3247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
27.0541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Th Ta Pr CeTh3

Computed at

2024-06-29 07:40:07.317527

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: agm012616413).

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 agm012616413
data_agm012616413
_cell_length_a     7.05736
_cell_length_b     7.05736
_cell_length_c     12.07314
_cell_angle_alpha  71.90622
_cell_angle_beta   71.90622
_cell_angle_gamma  59.42523
_cell_volume       483.48381
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.25778 0.73946 0.25372 1.00000
  Th2 Th 0.73946 0.25778 0.25372 1.00000
  Th3 Th 0.26054 0.74222 0.74628 1.00000
  Th4 Th 0.74222 0.26054 0.74628 1.00000
  Th5 Th 0.26009 0.26009 0.73072 1.00000
  Th6 Th 0.25680 0.25680 0.24402 1.00000
  Th7 Th 0.74320 0.74320 0.75598 1.00000
  Th8 Th 0.73991 0.73991 0.26928 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
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