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Sm3Mg3Cd8

Alexandria ALEX

Alex-ID: agm003376044 · Space group: Immm (#71)

Basic Information

Formula
Sm3Mg3Cd8
Alex-ID
agm003376044
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.47
ų
Cell a
4.9080
Å
Cell b
8.9816
Å
Cell c
8.9816
Å
α angle
66.21
°
β angle
74.14
°
γ angle
74.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg3Cd8
Sm
3.00 · 21.4%
Mg
3.00 · 21.4%
Cd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.2379
eV/atom
Corrected total energy
-29.6729
eV
Raw total energy
-29.6729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Sm11Cd45 MgCd SmMgCd2

Computed at

2022-02-09 00:09:30.914134

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: agm003376044).

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 agm003376044
data_agm003376044
_cell_length_a     4.90796
_cell_length_b     8.98157
_cell_length_c     8.98157
_cell_angle_alpha  66.21385
_cell_angle_beta   74.14380
_cell_angle_gamma  74.14380
_cell_volume       342.47338
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.78946 0.21054 0.21054 1.00000
  Sm3 Sm 0.21054 0.78946 0.78946 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.82275 0.17725 1.00000
  Mg3 Mg 0.00000 0.17725 0.82275 1.00000
  Cd1 Cd 0.63845 0.07559 0.64751 1.00000
  Cd2 Cd 0.36155 0.92441 0.35249 1.00000
  Cd3 Cd 0.63845 0.64751 0.07559 1.00000
  Cd4 Cd 0.36155 0.35249 0.92441 1.00000
  Cd5 Cd 0.84301 0.79739 0.51660 1.00000
  Cd6 Cd 0.15699 0.20261 0.48340 1.00000
  Cd7 Cd 0.84301 0.51660 0.79739 1.00000
  Cd8 Cd 0.15699 0.48340 0.20261 1.00000
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