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Ce2PmGeN5

Alexandria ALEX

Alex-ID: agm005149708 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2PmGeN5
Alex-ID
agm005149708
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
264.94
ų
Cell a
3.3467
Å
Cell b
8.5187
Å
Cell c
9.4780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmGeN5
Ce
4.00 · 22.2%
Pm
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-1.1495
eV/atom
Corrected total energy
-142.6868
eV
Raw total energy
-142.6868
eV

Electronic Structure

Indirect band gap
0.9472
eV
Direct band gap
1.0078
eV
DOS at Fermi level
-0.0822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CePm5N6 CeN2 Ce3N4 Ge3N4

Computed at

2023-01-16 18:39:22.872040

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: agm005149708).

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 agm005149708
data_agm005149708
_cell_length_a     3.34666
_cell_length_b     8.51866
_cell_length_c     9.47799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.32834
_cell_volume       264.94451
_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 0.89395 0.78790 0.79501 1.00000
  Ce2 Ce 0.09734 0.19469 0.67488 1.00000
  Ce3 Ce 0.10605 0.21210 0.29501 1.00000
  Ce4 Ce 0.90266 0.80531 0.17488 1.00000
  Pm1 Pm 0.78000 0.56000 0.50210 1.00000
  Pm2 Pm 0.22000 0.44000 0.00210 1.00000
  Ge1 Ge 0.55308 0.10616 0.95381 1.00000
  Ge2 Ge 0.44692 0.89384 0.45381 1.00000
  N1 N 0.36339 0.72678 0.02060 1.00000
  N2 N 0.65367 0.30735 0.85872 1.00000
  N3 N 0.49574 0.99148 0.78326 1.00000
  N4 N 0.31917 0.63835 0.68606 1.00000
  N5 N 0.96446 0.92892 0.54953 1.00000
  N6 N 0.63661 0.27322 0.52060 1.00000
  N7 N 0.34633 0.69265 0.35872 1.00000
  N8 N 0.50426 0.00852 0.28326 1.00000
  N9 N 0.68083 0.36165 0.18606 1.00000
  N10 N 0.03554 0.07108 0.04953 1.00000
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