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CePm(PrAs2)2

Alexandria ALEX

Alex-ID: agm017359821 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
CePm(PrAs2)2
Alex-ID
agm017359821
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
219.79
ų
Cell a
7.3889
Å
Cell b
7.3889
Å
Cell c
7.3889
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm(PrAs2)2
Ce
1.00 · 12.5%
Pm
1.00 · 12.5%
Pr
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.4906
eV/atom
Corrected total energy
-50.7752
eV
Raw total energy
-50.7752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8351
Total magnetisation
0.5838
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

CePm2As3 CePr5As6 CePr2As3

Computed at

2024-12-10 12:02:54

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: agm017359821).

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 agm017359821
data_agm017359821
_cell_length_a     7.38893
_cell_length_b     7.38893
_cell_length_c     7.38893
_cell_angle_alpha  131.77836
_cell_angle_beta   131.77836
_cell_angle_gamma  70.57931
_cell_volume       219.79321
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.25000 0.75000 0.50000 1.00000
  As1 As 0.24513 0.24513 0.00000 1.00000
  As2 As 0.75487 0.75487 0.00000 1.00000
  As3 As 0.99833 0.49833 0.50000 1.00000
  As4 As 0.50167 0.00167 0.50000 1.00000
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