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Ce2PmDyAs4

Alexandria ALEX

Alex-ID: agm040854635 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2PmDyAs4
Alex-ID
agm040854635
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.24
ų
Cell a
7.2649
Å
Cell b
7.2649
Å
Cell c
7.2649
Å
α angle
131.72
°
β angle
131.72
°
γ angle
70.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmDyAs4
Ce
2.00 · 25.0%
Pm
1.00 · 12.5%
Dy
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.4720
eV/atom
Corrected total energy
-51.5963
eV
Raw total energy
-51.5963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.3100
Total magnetisation
1.3727
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

Ce2PmAs3 CePm2As3 CeDy2As3

Computed at

2025-07-01 16:02:50

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: agm040854635).

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 agm040854635
data_agm040854635
_cell_length_a     7.26491
_cell_length_b     7.26491
_cell_length_c     7.26491
_cell_angle_alpha  131.72464
_cell_angle_beta   131.72464
_cell_angle_gamma  70.66428
_cell_volume       209.23788
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 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 0.25308 0.25308 0.00000 1.00000
  As4 As 0.74692 0.74692 0.00000 1.00000
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