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Sr3Ce6NdMn2

Alexandria ALEX

Alex-ID: agm011606239 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ce6NdMn2
Alex-ID
agm011606239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.97
ų
Cell a
6.4793
Å
Cell b
6.9965
Å
Cell c
10.6876
Å
α angle
85.75
°
β angle
107.61
°
γ angle
117.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ce6NdMn2
Sr
3.00 · 25.0%
Ce
6.00 · 50.0%
Nd
1.00 · 8.3%
Mn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
0.1282
eV/atom
Corrected total energy
-62.2452
eV
Raw total energy
-62.2452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
26.9224
Total magnetisation
0.1415
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sr Nd Ce Mn

Computed at

2024-06-04 15:26:25.237049

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: agm011606239).

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 agm011606239
data_agm011606239
_cell_length_a     6.47929
_cell_length_b     6.99653
_cell_length_c     10.68760
_cell_angle_alpha  85.75301
_cell_angle_beta   107.61471
_cell_angle_gamma  117.60089
_cell_volume       407.97053
_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
  Sr1 Sr 0.42093 0.02813 0.49144 1.00000
  Sr2 Sr 0.69430 0.67289 0.39379 1.00000
  Sr3 Sr 0.96828 0.31745 0.29732 1.00000
  Ce1 Ce 0.73473 0.68173 0.02498 1.00000
  Ce2 Ce 0.09847 0.19226 0.68211 1.00000
  Ce3 Ce 0.65332 0.66073 0.76286 1.00000
  Ce4 Ce 0.29465 0.68201 0.02497 1.00000
  Ce5 Ce 0.28914 0.15024 0.10613 1.00000
  Ce6 Ce 0.09348 0.66074 0.76288 1.00000
  Nd1 Nd 0.69413 0.17134 0.89428 1.00000
  Mn1 Mn 0.27645 0.36073 0.86956 1.00000
  Mn2 Mn 0.11165 0.98209 0.91857 1.00000
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