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Sm2ThFe9

Alexandria ALEX

Alex-ID: agm044963565 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Sm2ThFe9
Alex-ID
agm044963565
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
379.91
ų
Cell a
5.1405
Å
Cell b
5.1405
Å
Cell c
16.6014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ThFe9
Sm
4.00 · 16.7%
Th
2.00 · 8.3%
Fe
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.0179
eV/atom
Corrected total energy
-186.4975
eV
Raw total energy
-186.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3909
Total magnetisation
36.1986
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

ThFe5 Sm Fe

Computed at

2025-01-14 12:27:31

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: agm044963565).

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 agm044963565
data_agm044963565
_cell_length_a     5.14049
_cell_length_b     5.14049
_cell_length_c     16.60136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       379.91302
_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 0.33333 0.66667 0.53680 1.00000
  Sm2 Sm 0.66667 0.33333 0.03680 1.00000
  Sm3 Sm 0.66667 0.33333 0.46320 1.00000
  Sm4 Sm 0.33333 0.66667 0.96320 1.00000
  Th1 Th 0.33333 0.66667 0.75000 1.00000
  Th2 Th 0.66667 0.33333 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.25000 1.00000
  Fe4 Fe 0.00000 0.00000 0.75000 1.00000
  Fe5 Fe 0.33333 0.66667 0.25000 1.00000
  Fe6 Fe 0.66667 0.33333 0.75000 1.00000
  Fe7 Fe 0.16547 0.33095 0.12831 1.00000
  Fe8 Fe 0.66905 0.83453 0.12831 1.00000
  Fe9 Fe 0.16547 0.83453 0.12831 1.00000
  Fe10 Fe 0.83453 0.66905 0.62831 1.00000
  Fe11 Fe 0.33095 0.16547 0.62831 1.00000
  Fe12 Fe 0.83453 0.16547 0.62831 1.00000
  Fe13 Fe 0.33095 0.16547 0.87169 1.00000
  Fe14 Fe 0.83453 0.66905 0.87169 1.00000
  Fe15 Fe 0.83453 0.16547 0.87169 1.00000
  Fe16 Fe 0.66905 0.83453 0.37169 1.00000
  Fe17 Fe 0.16547 0.33095 0.37169 1.00000
  Fe18 Fe 0.16547 0.83453 0.37169 1.00000
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