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Ce2Y3ThP6

Alexandria ALEX

Alex-ID: agm025333347 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Y3ThP6
Alex-ID
agm025333347
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.74
ų
Cell a
9.0964
Å
Cell b
9.0964
Å
Cell c
8.1165
Å
α angle
76.93
°
β angle
103.07
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Y3ThP6
Ce
2.00 · 16.7%
Y
3.00 · 25.0%
Th
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.5792
eV/atom
Corrected total energy
-90.0887
eV
Raw total energy
-90.0887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
11.6152
Total magnetisation
1.1658
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce3ThP4 Y3ThP4 CeY2P3

Computed at

2024-12-20 07:45:06

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: agm025333347).

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 agm025333347
data_agm025333347
_cell_length_a     9.09644
_cell_length_b     9.09644
_cell_length_c     8.11647
_cell_angle_alpha  76.93415
_cell_angle_beta   103.06585
_cell_angle_gamma  154.15992
_cell_volume       284.74096
_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 0.83370 0.16630 0.17051 1.00000
  Ce2 Ce 0.16630 0.83370 0.82949 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.16788 0.83212 0.33653 1.00000
  Y3 Y 0.83212 0.16788 0.66347 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.66763 0.33237 0.08575 1.00000
  P2 P 0.66634 0.33366 0.58128 1.00000
  P3 P 0.33237 0.66763 0.91425 1.00000
  P4 P 0.99871 0.00129 0.74524 1.00000
  P5 P 0.00129 0.99871 0.25476 1.00000
  P6 P 0.33366 0.66634 0.41872 1.00000
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