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CePm14Th

Alexandria ALEX

Alex-ID: agm005806480 · Space group: P4/mmm (#123)

Basic Information

Formula
CePm14Th
Alex-ID
agm005806480
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
545.63
ų
Cell a
7.2676
Å
Cell b
7.2676
Å
Cell c
10.3304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm14Th
Ce
1.00 · 6.3%
Pm
14.00 · 87.5%
Th
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
0.0410
eV/atom
Corrected total energy
-79.2089
eV
Raw total energy
-79.2089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.9915
Total magnetisation
1.1887
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ce3Th Pm CeTh3

Computed at

2023-07-18 16:17:27.433976

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: agm005806480).

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 agm005806480
data_agm005806480
_cell_length_a     7.26756
_cell_length_b     7.26756
_cell_length_c     10.33041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00226
_cell_volume       545.62553
_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 0.87519 0.12481 0.00000 1.00000
  Pm1 Pm 0.37505 0.62495 0.50000 1.00000
  Pm2 Pm 0.87489 0.12511 0.50000 1.00000
  Pm3 Pm 0.87488 0.62480 0.00000 1.00000
  Pm4 Pm 0.87507 0.62511 0.50000 1.00000
  Pm5 Pm 0.37520 0.12512 0.00000 1.00000
  Pm6 Pm 0.37489 0.12493 0.50000 1.00000
  Pm7 Pm 0.62380 0.87382 0.75340 1.00000
  Pm8 Pm 0.62380 0.87382 0.24660 1.00000
  Pm9 Pm 0.12618 0.37620 0.75340 1.00000
  Pm10 Pm 0.12618 0.37620 0.24660 1.00000
  Pm11 Pm 0.12618 0.87382 0.75339 1.00000
  Pm12 Pm 0.12618 0.87382 0.24661 1.00000
  Pm13 Pm 0.62380 0.37620 0.75332 1.00000
  Pm14 Pm 0.62380 0.37620 0.24668 1.00000
  Th1 Th 0.37490 0.62510 0.00000 1.00000
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