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LaSmFe14B

Alexandria ALEX

Alex-ID: agm022638017 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
LaSmFe14B
Alex-ID
agm022638017
Elements
4
Sites
68
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
929.11
ų
Cell a
8.7565
Å
Cell b
8.7565
Å
Cell c
12.1173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmFe14B
La
4.00 · 5.9%
Sm
4.00 · 5.9%
Fe
56.00 · 82.4%
B
4.00 · 5.9%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.0536
eV/atom
Corrected total energy
-542.8669
eV
Raw total energy
-542.8670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
44.9384
Total magnetisation
125.3989
μB

Additional Information

Prototype ID

ABCD14_0_spg136

Decomposition

La4Fe Sm2Fe14B Sm(FeB)4 Fe

Computed at

2024-10-15 23:48:21.732884

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: agm022638017).

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 agm022638017
data_agm022638017
_cell_length_a     8.75650
_cell_length_b     8.75650
_cell_length_c     12.11727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       929.10783
_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
  La1 La 0.73479 0.26521 0.50000 1.00000
  La2 La 0.26521 0.73479 0.50000 1.00000
  La3 La 0.76521 0.76521 0.00000 1.00000
  La4 La 0.23479 0.23479 0.00000 1.00000
  Sm1 Sm 0.14509 0.14509 0.50000 1.00000
  Sm2 Sm 0.85491 0.85491 0.50000 1.00000
  Sm3 Sm 0.35491 0.64509 0.00000 1.00000
  Sm4 Sm 0.64509 0.35491 0.00000 1.00000
  Fe1 Fe 0.68234 0.31766 0.25361 1.00000
  Fe2 Fe 0.31766 0.68234 0.25361 1.00000
  Fe3 Fe 0.81766 0.81766 0.75361 1.00000
  Fe4 Fe 0.18234 0.18234 0.75361 1.00000
  Fe5 Fe 0.31766 0.68234 0.74639 1.00000
  Fe6 Fe 0.68234 0.31766 0.74639 1.00000
  Fe7 Fe 0.18234 0.18234 0.24639 1.00000
  Fe8 Fe 0.81766 0.81766 0.24639 1.00000
  Fe9 Fe 0.43241 0.22492 0.37224 1.00000
  Fe10 Fe 0.56759 0.77508 0.37224 1.00000
  Fe11 Fe 0.06759 0.72492 0.87224 1.00000
  Fe12 Fe 0.93241 0.27508 0.87224 1.00000
  Fe13 Fe 0.56759 0.77508 0.62776 1.00000
  Fe14 Fe 0.43241 0.22492 0.62776 1.00000
  Fe15 Fe 0.93241 0.27508 0.12776 1.00000
  Fe16 Fe 0.06759 0.72492 0.12776 1.00000
  Fe17 Fe 0.22492 0.43241 0.37224 1.00000
  Fe18 Fe 0.77508 0.56759 0.37224 1.00000
  Fe19 Fe 0.72492 0.06759 0.87224 1.00000
  Fe20 Fe 0.27508 0.93241 0.87224 1.00000
  Fe21 Fe 0.77508 0.56759 0.62776 1.00000
  Fe22 Fe 0.22492 0.43241 0.62776 1.00000
  Fe23 Fe 0.27508 0.93241 0.12776 1.00000
  Fe24 Fe 0.72492 0.06759 0.12776 1.00000
  Fe25 Fe 0.00000 0.00000 0.11461 1.00000
  Fe26 Fe 0.50000 0.50000 0.61461 1.00000
  Fe27 Fe 0.00000 0.00000 0.88539 1.00000
  Fe28 Fe 0.50000 0.50000 0.38539 1.00000
  Fe29 Fe 0.64029 0.03616 0.32364 1.00000
  Fe30 Fe 0.35971 0.96384 0.32364 1.00000
  Fe31 Fe 0.85971 0.53616 0.82364 1.00000
  Fe32 Fe 0.14029 0.46384 0.82364 1.00000
  Fe33 Fe 0.35971 0.96384 0.67636 1.00000
  Fe34 Fe 0.64029 0.03616 0.67636 1.00000
  Fe35 Fe 0.14029 0.46384 0.17636 1.00000
  Fe36 Fe 0.85971 0.53616 0.17636 1.00000
  Fe37 Fe 0.03616 0.64029 0.32364 1.00000
  Fe38 Fe 0.96384 0.35971 0.32364 1.00000
  Fe39 Fe 0.53616 0.85971 0.82364 1.00000
  Fe40 Fe 0.46384 0.14029 0.82364 1.00000
  Fe41 Fe 0.96384 0.35971 0.67636 1.00000
  Fe42 Fe 0.03616 0.64029 0.67636 1.00000
  Fe43 Fe 0.46384 0.14029 0.17636 1.00000
  Fe44 Fe 0.53616 0.85971 0.17636 1.00000
  Fe45 Fe 0.50000 0.00000 0.50000 1.00000
  Fe46 Fe 0.00000 0.50000 0.00000 1.00000
  Fe47 Fe 0.00000 0.50000 0.50000 1.00000
  Fe48 Fe 0.50000 0.00000 0.00000 1.00000
  Fe49 Fe 0.90299 0.09701 0.29590 1.00000
  Fe50 Fe 0.09701 0.90299 0.29590 1.00000
  Fe51 Fe 0.59701 0.59701 0.79590 1.00000
  Fe52 Fe 0.40299 0.40299 0.79590 1.00000
  Fe53 Fe 0.09701 0.90299 0.70410 1.00000
  Fe54 Fe 0.90299 0.09701 0.70410 1.00000
  Fe55 Fe 0.40299 0.40299 0.20410 1.00000
  Fe56 Fe 0.59701 0.59701 0.20410 1.00000
  B1 B 0.37625 0.37625 0.50000 1.00000
  B2 B 0.62375 0.62375 0.50000 1.00000
  B3 B 0.12375 0.87625 0.00000 1.00000
  B4 B 0.87625 0.12375 0.00000 1.00000
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