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Ce3Pr2NdAs6

Alexandria ALEX

Alex-ID: agm032605977 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pr2NdAs6
Alex-ID
agm032605977
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.08
ų
Cell a
9.5182
Å
Cell b
9.5182
Å
Cell c
8.5153
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pr2NdAs6
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%
Nd
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.4706
eV/atom
Corrected total energy
-77.6867
eV
Raw total energy
-77.6867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.8276
Total magnetisation
1.9175
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeNdAs2 CePrAs2

Computed at

2024-12-25 17:43:01

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: agm032605977).

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 agm032605977
data_agm032605977
_cell_length_a     9.51823
_cell_length_b     9.51823
_cell_length_c     8.51531
_cell_angle_alpha  77.03659
_cell_angle_beta   102.96341
_cell_angle_gamma  154.17190
_cell_volume       327.08094
_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 0.50000 1.00000
  Ce2 Ce 0.83324 0.16676 0.16654 1.00000
  Ce3 Ce 0.16676 0.83324 0.83346 1.00000
  Pr1 Pr 0.83351 0.16649 0.66693 1.00000
  Pr2 Pr 0.16649 0.83351 0.33307 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  As1 As 0.33204 0.66796 0.92167 1.00000
  As2 As 0.66486 0.33514 0.58801 1.00000
  As3 As 0.66796 0.33204 0.07833 1.00000
  As4 As 0.99804 0.00196 0.25298 1.00000
  As5 As 0.00196 0.99804 0.74702 1.00000
  As6 As 0.33514 0.66486 0.41199 1.00000
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