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Ce2PrNdAs4

Alexandria ALEX

Alex-ID: agm017145849 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2PrNdAs4
Alex-ID
agm017145849
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.11
ų
Cell a
7.3682
Å
Cell b
7.3682
Å
Cell c
7.3682
Å
α angle
131.75
°
β angle
131.75
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrNdAs4
Ce
2.00 · 25.0%
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.4603
eV/atom
Corrected total energy
-51.7043
eV
Raw total energy
-51.7043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.9068
Total magnetisation
1.4573
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

CeNdAs2 CePrAs2

Computed at

2025-01-14 06:55:09

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: agm017145849).

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 agm017145849
data_agm017145849
_cell_length_a     7.36822
_cell_length_b     7.36822
_cell_length_c     7.36822
_cell_angle_alpha  131.75286
_cell_angle_beta   131.75286
_cell_angle_gamma  70.61964
_cell_volume       218.11196
_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 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.25084 0.25084 0.00000 1.00000
  As4 As 0.74916 0.74916 0.00000 1.00000
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