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Ce3Pr2ThAs6

Alexandria ALEX

Alex-ID: agm034456919 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pr2ThAs6
Alex-ID
agm034456919
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.12
ų
Cell a
9.5197
Å
Cell b
9.5197
Å
Cell c
8.5157
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pr2ThAs6
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%
Th
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.4583
eV/atom
Corrected total energy
-80.1881
eV
Raw total energy
-80.1881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
17.2441
Total magnetisation
2.1296
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce7ThAs8 CeAs Pr3ThAs4

Computed at

2024-12-20 20:24:28

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: agm034456919).

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 agm034456919
data_agm034456919
_cell_length_a     9.51967
_cell_length_b     9.51967
_cell_length_c     8.51570
_cell_angle_alpha  77.08109
_cell_angle_beta   102.91891
_cell_angle_gamma  154.18390
_cell_volume       327.11522
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83246 0.16754 0.16556 1.00000
  Ce3 Ce 0.16754 0.83246 0.83444 1.00000
  Pr1 Pr 0.16704 0.83296 0.33376 1.00000
  Pr2 Pr 0.83296 0.16704 0.66624 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33477 0.66523 0.41156 1.00000
  As2 As 0.33358 0.66642 0.92189 1.00000
  As3 As 0.66523 0.33477 0.58844 1.00000
  As4 As 0.00170 0.99830 0.75189 1.00000
  As5 As 0.99830 0.00170 0.24811 1.00000
  As6 As 0.66642 0.33358 0.07811 1.00000
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