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SmCdFe3

Alexandria ALEX

Alex-ID: agm013169552 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
SmCdFe3
Alex-ID
agm013169552
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
353.77
ų
Cell a
4.0124
Å
Cell b
10.2447
Å
Cell c
8.6064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCdFe3
Sm
4.00 · 20.0%
Cd
4.00 · 20.0%
Fe
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3411
eV/atom
Formation energy
0.2168
eV/atom
Corrected total energy
-119.8054
eV
Raw total energy
-119.8054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.1255
Total magnetisation
25.3712
μB

Additional Information

Prototype ID

ABC3_187_spg62

Decomposition

SmCd Fe

Computed at

2024-06-24 11:55:38.422158

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: agm013169552).

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 agm013169552
data_agm013169552
_cell_length_a     4.01241
_cell_length_b     10.24472
_cell_length_c     8.60639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.77411
_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 0.75000 0.99022 0.66987 1.00000
  Sm2 Sm 0.25000 0.49022 0.83013 1.00000
  Sm3 Sm 0.75000 0.50978 0.16987 1.00000
  Sm4 Sm 0.25000 0.00978 0.33013 1.00000
  Cd1 Cd 0.25000 0.40565 0.44150 1.00000
  Cd2 Cd 0.25000 0.09435 0.94150 1.00000
  Cd3 Cd 0.75000 0.90565 0.05850 1.00000
  Cd4 Cd 0.75000 0.59435 0.55850 1.00000
  Fe1 Fe 0.25000 0.83494 0.84281 1.00000
  Fe2 Fe 0.75000 0.16506 0.15719 1.00000
  Fe3 Fe 0.25000 0.66506 0.34281 1.00000
  Fe4 Fe 0.75000 0.33494 0.65719 1.00000
  Fe5 Fe 0.25000 0.28945 0.15328 1.00000
  Fe6 Fe 0.75000 0.78945 0.34672 1.00000
  Fe7 Fe 0.25000 0.21055 0.65328 1.00000
  Fe8 Fe 0.75000 0.27911 0.92363 1.00000
  Fe9 Fe 0.25000 0.72089 0.07637 1.00000
  Fe10 Fe 0.75000 0.22089 0.42363 1.00000
  Fe11 Fe 0.75000 0.71055 0.84672 1.00000
  Fe12 Fe 0.25000 0.77911 0.57637 1.00000
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