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Ce4Er3P8

Alexandria ALEX

Alex-ID: agm005703334 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Er3P8
Alex-ID
agm005703334
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.48
ų
Cell a
8.1027
Å
Cell b
8.0370
Å
Cell c
8.0370
Å
α angle
90.37
°
β angle
119.95
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Er3P8
Ce
4.00 · 26.7%
Er
3.00 · 20.0%
P
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
-1.2867
eV/atom
Corrected total energy
-100.0034
eV
Raw total energy
-100.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
10.2448
Total magnetisation
0.8381
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Ce3P4 CeEr5P6 CeP

Computed at

2023-06-29 18:49:25.986622

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: agm005703334).

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 agm005703334
data_agm005703334
_cell_length_a     8.10267
_cell_length_b     8.03702
_cell_length_c     8.03702
_cell_angle_alpha  90.36574
_cell_angle_beta   119.94745
_cell_angle_gamma  119.94745
_cell_volume       369.48154
_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
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  P1 P 0.49233 0.24526 0.24526 1.00000
  P2 P 1.00000 0.75318 0.24682 1.00000
  P3 P 0.00201 0.24868 0.24868 1.00000
  P4 P 0.50000 0.74782 0.25218 1.00000
  P5 P 0.50000 0.25218 0.74782 1.00000
  P6 P 0.99799 0.75132 0.75132 1.00000
  P7 P 0.00000 0.24682 0.75318 1.00000
  P8 P 0.50767 0.75474 0.75474 1.00000
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