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CePm3(PrAs3)2

Alexandria ALEX

Alex-ID: agm004619611 · Space group: C2/m (#12)

Basic Information

Formula
CePm3(PrAs3)2
Alex-ID
agm004619611
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.53
ų
Cell a
4.2608
Å
Cell b
8.5184
Å
Cell c
9.5122
Å
α angle
102.90
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3(PrAs3)2
Ce
1.00 · 8.3%
Pm
3.00 · 25.0%
Pr
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.5059
eV/atom
Corrected total energy
-75.7214
eV
Raw total energy
-75.7214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.1176
Total magnetisation
0.5287
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CePm5As6 CePr5As6

Computed at

2022-06-26 08:04:50.247447

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: agm004619611).

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 agm004619611
data_agm004619611
_cell_length_a     4.26083
_cell_length_b     8.51842
_cell_length_c     9.51220
_cell_angle_alpha  102.90297
_cell_angle_beta   102.94211
_cell_angle_gamma  90.00000
_cell_volume       327.52892
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83234 0.16693 0.66469 1.00000
  Pm3 Pm 0.16766 0.83307 0.33531 1.00000
  Pr1 Pr 0.83312 0.66566 0.66625 1.00000
  Pr2 Pr 0.16688 0.33434 0.33375 1.00000
  As1 As 0.33517 0.92063 0.67033 1.00000
  As2 As 0.66562 0.58589 0.33125 1.00000
  As3 As 0.66483 0.07937 0.32967 1.00000
  As4 As 0.99875 0.24573 0.99751 1.00000
  As5 As 0.00125 0.75427 0.00249 1.00000
  As6 As 0.33438 0.41411 0.66875 1.00000
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