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Ce2NdMnN5

Alexandria ALEX

Alex-ID: agm005147066 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ce2NdMnN5
Alex-ID
agm005147066
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
243.75
ų
Cell a
6.6076
Å
Cell b
6.6076
Å
Cell c
7.2799
Å
α angle
116.99
°
β angle
116.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdMnN5
Ce
4.00 · 22.2%
Nd
2.00 · 11.1%
Mn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3600
eV/atom
Corrected total energy
-155.6234
eV
Raw total energy
-155.6234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
6.5385
Total magnetisation
4.6239
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ce2NdMnN5

Computed at

2023-01-16 19:22:36.051682

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: agm005147066).

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 agm005147066
data_agm005147066
_cell_length_a     6.60763
_cell_length_b     6.60763
_cell_length_c     7.27993
_cell_angle_alpha  116.98936
_cell_angle_beta   116.98936
_cell_angle_gamma  90.00000
_cell_volume       243.74721
_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 0.17441 0.32559 0.00000 1.00000
  Ce2 Ce 0.67441 0.17441 1.00000 1.00000
  Ce3 Ce 0.32559 0.82559 0.00000 1.00000
  Ce4 Ce 0.82559 0.67441 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  N1 N 0.00103 0.50103 0.29050 1.00000
  N2 N 0.71053 0.21053 0.70950 1.00000
  N3 N 0.99897 0.49897 0.70950 1.00000
  N4 N 0.21053 0.99897 0.70950 1.00000
  N5 N 0.49897 0.71053 0.70950 1.00000
  N6 N 0.78947 0.00103 0.29050 1.00000
  N7 N 0.50103 0.28947 0.29050 1.00000
  N8 N 0.28947 0.78947 0.29050 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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