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Ce4GeP2N

Alexandria ALEX

Alex-ID: agm004774902 · Space group: Cmcm (#63)

Basic Information

Formula
Ce4GeP2N
Alex-ID
agm004774902
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
386.05
ų
Cell a
4.0687
Å
Cell b
6.9647
Å
Cell c
14.2444
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4GeP2N
Ce
8.00 · 50.0%
Ge
2.00 · 12.5%
P
4.00 · 25.0%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-1.2414
eV/atom
Corrected total energy
-114.1118
eV
Raw total energy
-114.1118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
30.0182
Total magnetisation
4.0578
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

CeGe CeN CeP

Computed at

2023-01-28 00:13:14.097848

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: agm004774902).

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 agm004774902
data_agm004774902
_cell_length_a     4.06871
_cell_length_b     6.96474
_cell_length_c     14.24444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.98336
_cell_volume       386.04874
_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 0.26954 0.53908 0.12677 1.00000
  Ce2 Ce 0.73046 0.46092 0.62677 1.00000
  Ce3 Ce 0.73046 0.46092 0.87323 1.00000
  Ce4 Ce 0.26954 0.53908 0.37323 1.00000
  Ce5 Ce 0.00000 0.00000 0.50000 1.00000
  Ce6 Ce 0.00000 0.00000 0.00000 1.00000
  Ce7 Ce 0.42861 0.85722 0.75000 1.00000
  Ce8 Ce 0.57139 0.14278 0.25000 1.00000
  Ge1 Ge 0.10590 0.21180 0.75000 1.00000
  Ge2 Ge 0.89410 0.78820 0.25000 1.00000
  P1 P 0.36224 0.72447 0.55689 1.00000
  P2 P 0.63776 0.27553 0.05689 1.00000
  P3 P 0.63776 0.27553 0.44311 1.00000
  P4 P 0.36224 0.72447 0.94311 1.00000
  N1 N 0.83792 0.67584 0.75000 1.00000
  N2 N 0.16208 0.32416 0.25000 1.00000
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