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CePaTc

Alexandria ALEX

Alex-ID: agm005651559 · Space group: P2/m (#10)

Basic Information

Formula
CePaTc
Alex-ID
agm005651559
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
275.76
ų
Cell a
3.6416
Å
Cell b
9.3488
Å
Cell c
8.1840
Å
α angle
81.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePaTc
Ce
4.00 · 33.3%
Pa
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.1151
eV/atom
Corrected total energy
-104.5759
eV
Raw total energy
-104.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
18.8281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11127_spg10

Decomposition

PaTc Ce

Computed at

2023-06-18 19:09:55.011357

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: agm005651559).

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 agm005651559
data_agm005651559
_cell_length_a     3.64157
_cell_length_b     9.34878
_cell_length_c     8.18396
_cell_angle_alpha  81.78625
_cell_angle_beta   90.00041
_cell_angle_gamma  90.00053
_cell_volume       275.75835
_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 0.49999 0.83356 0.09269 1.00000
  Ce2 Ce 0.50001 0.16644 0.90731 1.00000
  Ce3 Ce 0.00001 0.07120 0.27486 1.00000
  Ce4 Ce 0.99999 0.92880 0.72514 1.00000
  Pa1 Pa 0.50001 0.43246 0.22255 1.00000
  Pa2 Pa 0.99999 0.66671 0.40815 1.00000
  Pa3 Pa 0.00001 0.33329 0.59185 1.00000
  Pa4 Pa 0.49999 0.56754 0.77745 1.00000
  Tc1 Tc 0.50000 0.83667 0.50193 1.00000
  Tc2 Tc 0.00001 0.34863 0.00279 1.00000
  Tc3 Tc 0.99999 0.65137 0.99721 1.00000
  Tc4 Tc 0.50000 0.16333 0.49807 1.00000
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