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Ce4MnSn2

Alexandria ALEX

Alex-ID: agm015072041 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce4MnSn2
Alex-ID
agm015072041
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.95
ų
Cell a
4.8053
Å
Cell b
4.8053
Å
Cell c
9.2158
Å
α angle
74.96
°
β angle
105.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4MnSn2
Ce
4.00 · 57.1%
Mn
1.00 · 14.3%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.3744
eV/atom
Corrected total energy
-43.5314
eV
Raw total energy
-43.5314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.4527
Total magnetisation
1.5390
μB

Additional Information

Prototype ID

AB2C4_4596_spg5

Decomposition

Ce3MnSn Ce5Sn4 Mn

Computed at

2025-01-22 20:08:43

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: agm015072041).

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 agm015072041
data_agm015072041
_cell_length_a     4.80527
_cell_length_b     4.80527
_cell_length_c     9.21583
_cell_angle_alpha  74.95839
_cell_angle_beta   105.04161
_cell_angle_gamma  90.00419
_cell_volume       197.94985
_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 0.82789 0.17211 0.15430 1.00000
  Ce2 Ce 0.17211 0.82789 0.84570 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.63889 0.36111 0.77951 1.00000
  Sn2 Sn 0.36111 0.63889 0.22049 1.00000
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