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CeTh2Pa2Tc5

Alexandria ALEX

Alex-ID: agm005144471 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CeTh2Pa2Tc5
Alex-ID
agm005144471
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
431.13
ų
Cell a
3.8262
Å
Cell b
10.6151
Å
Cell c
10.6151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh2Pa2Tc5
Ce
2.00 · 10.0%
Th
4.00 · 20.0%
Pa
4.00 · 20.0%
Tc
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2727
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-182.8610
eV
Raw total energy
-182.8610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7125
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Ce2PaTc3 Th2PaTc3 PaTc

Computed at

2022-07-15 06:05:31.948433

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: agm005144471).

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 agm005144471
data_agm005144471
_cell_length_a     3.82617
_cell_length_b     10.61507
_cell_length_c     10.61507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.13142
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.67940 0.17940 1.00000
  Th2 Th 0.00000 0.32060 0.82060 1.00000
  Th3 Th 0.00000 0.17940 0.32060 1.00000
  Th4 Th 0.00000 0.82060 0.67940 1.00000
  Pa1 Pa 0.00000 0.12848 0.62848 1.00000
  Pa2 Pa 0.00000 0.87152 0.37152 1.00000
  Pa3 Pa 0.00000 0.62848 0.87152 1.00000
  Pa4 Pa 0.00000 0.37152 0.12848 1.00000
  Tc1 Tc 0.50000 0.20420 0.05177 1.00000
  Tc2 Tc 0.50000 0.79580 0.94823 1.00000
  Tc3 Tc 0.50000 0.05177 0.79580 1.00000
  Tc4 Tc 0.50000 0.70420 0.44823 1.00000
  Tc5 Tc 0.50000 0.94823 0.20420 1.00000
  Tc6 Tc 0.50000 0.29580 0.55177 1.00000
  Tc7 Tc 0.50000 0.55177 0.70420 1.00000
  Tc8 Tc 0.50000 0.44823 0.29580 1.00000
  Tc9 Tc 0.50000 0.50000 0.00000 1.00000
  Tc10 Tc 0.50000 0.00000 0.50000 1.00000
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