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Ce3Pr2SmAs6

Alexandria ALEX

Alex-ID: agm034998652 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pr2SmAs6
Alex-ID
agm034998652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.02
ų
Cell a
9.4974
Å
Cell b
9.4974
Å
Cell c
8.4986
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pr2SmAs6
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%
Sm
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.4713
eV/atom
Corrected total energy
-77.6457
eV
Raw total energy
-77.6457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
16.1958
Total magnetisation
1.9204
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce2SmAs3 CePrAs2 CeSm2As3

Computed at

2024-12-15 16:09:28

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: agm034998652).

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 agm034998652
data_agm034998652
_cell_length_a     9.49738
_cell_length_b     9.49738
_cell_length_c     8.49855
_cell_angle_alpha  77.06429
_cell_angle_beta   102.93571
_cell_angle_gamma  154.17436
_cell_volume       325.01823
_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 0.83321 0.16679 0.16738 1.00000
  Ce3 Ce 0.16679 0.83321 0.83262 1.00000
  Pr1 Pr 0.16629 0.83371 0.33499 1.00000
  Pr2 Pr 0.83371 0.16629 0.66501 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33461 0.66539 0.41084 1.00000
  As2 As 0.33346 0.66654 0.92209 1.00000
  As3 As 0.66539 0.33461 0.58916 1.00000
  As4 As 0.00208 0.99792 0.75310 1.00000
  As5 As 0.99792 0.00208 0.24690 1.00000
  As6 As 0.66654 0.33346 0.07791 1.00000
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