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CePm3N5

Alexandria ALEX

Alex-ID: agm072553575 · Space group: P1 (#1)

Basic Information

Formula
CePm3N5
Alex-ID
agm072553575
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.24
ų
Cell a
3.7402
Å
Cell b
6.2438
Å
Cell c
6.3043
Å
α angle
101.37
°
β angle
93.32
°
γ angle
102.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3N5
Ce
1.00 · 11.1%
Pm
3.00 · 33.3%
N
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-1.4656
eV/atom
Corrected total energy
-73.1385
eV
Raw total energy
-73.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
1.9595
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C5_865_spg8

Decomposition

CeN2 PmN

Computed at

2024-09-24 16:25:21.586627

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: agm072553575).

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 agm072553575
data_agm072553575
_cell_length_a     3.74017
_cell_length_b     6.24376
_cell_length_c     6.30434
_cell_angle_alpha  101.36751
_cell_angle_beta   93.32330
_cell_angle_gamma  102.32723
_cell_volume       140.23610
_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 0.74574 0.83910 0.28067 1.00000
  Pm1 Pm 0.47775 0.33714 0.54505 1.00000
  Pm2 Pm 0.25831 0.84836 0.77263 1.00000
  Pm3 Pm 0.95831 0.32501 0.05194 1.00000
  N1 N 0.09288 0.59570 0.40699 1.00000
  N2 N 0.46679 0.51464 0.93882 1.00000
  N3 N 0.34521 0.07184 0.18288 1.00000
  N4 N 0.86242 0.08150 0.63500 1.00000
  N5 N 0.75308 0.65777 0.89535 1.00000
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