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CePrTh14

Alexandria ALEX

Alex-ID: agm005805952 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CePrTh14
Alex-ID
agm005805952
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
512.50
ų
Cell a
7.1041
Å
Cell b
7.1041
Å
Cell c
10.1549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrTh14
Ce
1.00 · 6.3%
Pr
1.00 · 6.3%
Th
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-113.9388
eV
Raw total energy
-113.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.1052
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Th Pr CeTh3

Computed at

2023-07-18 16:21:30.006397

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: agm005805952).

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 agm005805952
data_agm005805952
_cell_length_a     7.10408
_cell_length_b     7.10408
_cell_length_c     10.15487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99731
_cell_volume       512.49513
_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 0.87486 0.12514 0.00000 1.00000
  Pr1 Pr 0.37503 0.62497 0.00000 1.00000
  Th1 Th 0.37486 0.62514 0.50000 1.00000
  Th2 Th 0.87521 0.12479 0.50000 1.00000
  Th3 Th 0.87489 0.62493 0.00000 1.00000
  Th4 Th 0.87499 0.62491 0.50000 1.00000
  Th5 Th 0.37507 0.12511 0.00000 1.00000
  Th6 Th 0.37509 0.12501 0.50000 1.00000
  Th7 Th 0.62663 0.87662 0.74891 1.00000
  Th8 Th 0.62663 0.87662 0.25109 1.00000
  Th9 Th 0.12338 0.37337 0.74891 1.00000
  Th10 Th 0.12338 0.37337 0.25109 1.00000
  Th11 Th 0.12312 0.87688 0.74911 1.00000
  Th12 Th 0.12312 0.87688 0.25089 1.00000
  Th13 Th 0.62688 0.37312 0.74884 1.00000
  Th14 Th 0.62688 0.37312 0.25116 1.00000
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