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Ce2PmDyBi4

Alexandria ALEX

Alex-ID: agm034243209 · Space group: Imma (#74)

Basic Information

Formula
Ce2PmDyBi4
Alex-ID
agm034243209
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
538.08
ų
Cell a
9.1301
Å
Cell b
9.1301
Å
Cell c
9.1301
Å
α angle
120.02
°
β angle
120.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmDyBi4
Ce
4.00 · 25.0%
Pm
2.00 · 12.5%
Dy
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.8458
eV/atom
Corrected total energy
-87.0250
eV
Raw total energy
-87.0250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
28.3264
Total magnetisation
3.3813
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeDyBi2 CePmBi2

Computed at

2024-12-05 01:14:47

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: agm034243209).

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 agm034243209
data_agm034243209
_cell_length_a     9.13010
_cell_length_b     9.13010
_cell_length_c     9.13010
_cell_angle_alpha  120.01699
_cell_angle_beta   120.00380
_cell_angle_gamma  89.98200
_cell_volume       538.07613
_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 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.75236 0.75193 0.49957 1.00000
  Bi2 Bi 0.75236 0.25279 0.00043 1.00000
  Bi3 Bi 0.24764 0.74721 0.99957 1.00000
  Bi4 Bi 0.24764 0.24807 0.50043 1.00000
  Bi5 Bi 0.24557 0.25012 0.99546 1.00000
  Bi6 Bi 0.75466 0.25012 0.50454 1.00000
  Bi7 Bi 0.24534 0.74988 0.49546 1.00000
  Bi8 Bi 0.75443 0.74988 0.00454 1.00000
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