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Ce2Pm(MnN2)3

Alexandria ALEX

Alex-ID: agm034681397 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm(MnN2)3
Alex-ID
agm034681397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.00
ų
Cell a
7.0596
Å
Cell b
7.0596
Å
Cell c
6.2618
Å
α angle
81.04
°
β angle
81.04
°
γ angle
26.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm(MnN2)3
Ce
2.00 · 16.7%
Pm
1.00 · 8.3%
Mn
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
-0.9129
eV/atom
Corrected total energy
-102.7963
eV
Raw total energy
-102.7963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.3102
Total magnetisation
3.9483
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Ce2MnN3 Ce3Mn10N11 Ce3(MnN3)2 PmN

Computed at

2024-10-15 12:29:22.804492

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: agm034681397).

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 agm034681397
data_agm034681397
_cell_length_a     7.05957
_cell_length_b     7.05957
_cell_length_c     6.26179
_cell_angle_alpha  81.04176
_cell_angle_beta   81.04176
_cell_angle_gamma  26.82155
_cell_volume       138.99502
_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 0.16677 0.16677 0.66679 1.00000
  Ce2 Ce 0.83323 0.83323 0.33321 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.16693 0.16693 0.17002 1.00000
  Mn3 Mn 0.83307 0.83307 0.82998 1.00000
  N1 N 0.67907 0.67907 0.94366 1.00000
  N2 N 0.34540 0.34540 0.61334 1.00000
  N3 N 0.32093 0.32093 0.05634 1.00000
  N4 N 0.01038 0.01038 0.28140 1.00000
  N5 N 0.98962 0.98962 0.71860 1.00000
  N6 N 0.65460 0.65460 0.38666 1.00000
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