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Ce2Sm3Mn5

Alexandria ALEX

Alex-ID: agm012397737 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ce2Sm3Mn5
Alex-ID
agm012397737
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
434.55
ų
Cell a
6.6537
Å
Cell b
7.8210
Å
Cell c
9.9408
Å
α angle
93.75
°
β angle
96.00
°
γ angle
121.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm3Mn5
Ce
4.00 · 20.0%
Sm
6.00 · 30.0%
Mn
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
0.1528
eV/atom
Corrected total energy
-140.7163
eV
Raw total energy
-140.7162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
25.2747
Total magnetisation
6.2412
μB

Additional Information

Prototype ID

A2B3C5_485_spg2

Decomposition

Ce Sm Mn

Computed at

2024-06-24 11:45:25.144032

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: agm012397737).

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 agm012397737
data_agm012397737
_cell_length_a     6.65366
_cell_length_b     7.82104
_cell_length_c     9.94075
_cell_angle_alpha  93.75182
_cell_angle_beta   96.00405
_cell_angle_gamma  121.43377
_cell_volume       434.55339
_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 0.35452 0.22829 0.24771 1.00000
  Ce2 Ce 0.64548 0.77171 0.75229 1.00000
  Ce3 Ce 0.24874 0.89633 0.92134 1.00000
  Ce4 Ce 0.75126 0.10367 0.07866 1.00000
  Sm1 Sm 0.79809 0.69665 0.15115 1.00000
  Sm2 Sm 0.20191 0.30335 0.84885 1.00000
  Sm3 Sm 0.79048 0.14641 0.56539 1.00000
  Sm4 Sm 0.20952 0.85359 0.43461 1.00000
  Sm5 Sm 0.24412 0.58067 0.16608 1.00000
  Sm6 Sm 0.75588 0.41933 0.83392 1.00000
  Mn1 Mn 0.65451 0.75141 0.41468 1.00000
  Mn2 Mn 0.34549 0.24859 0.58532 1.00000
  Mn3 Mn 0.88566 0.40290 0.35441 1.00000
  Mn4 Mn 0.37471 0.99219 0.73662 1.00000
  Mn5 Mn 0.11434 0.59710 0.64559 1.00000
  Mn6 Mn 0.62529 0.00781 0.26338 1.00000
  Mn7 Mn 0.72029 0.51177 0.51739 1.00000
  Mn8 Mn 0.27971 0.48823 0.48261 1.00000
  Mn9 Mn 0.95676 0.86125 0.66177 1.00000
  Mn10 Mn 0.04324 0.13875 0.33823 1.00000
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