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La4SmHo2Mg

Alexandria ALEX

Alex-ID: agm004863953 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4SmHo2Mg
Alex-ID
agm004863953
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.70
ų
Cell a
5.8673
Å
Cell b
5.8708
Å
Cell c
9.8092
Å
α angle
53.24
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4SmHo2Mg
La
4.00 · 50.0%
Sm
1.00 · 12.5%
Ho
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-34.8739
eV
Raw total energy
-34.8739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6326
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La5Sm LaSm LaHo2 La5SmMg6

Computed at

2023-01-26 07:19:47.525810

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: agm004863953).

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 agm004863953
data_agm004863953
_cell_length_a     5.86734
_cell_length_b     5.87085
_cell_length_c     9.80917
_cell_angle_alpha  53.23912
_cell_angle_beta   90.00960
_cell_angle_gamma  90.01548
_cell_volume       270.69678
_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 1.00000 0.76358 0.73636 1.00000
  La2 La 1.00000 0.23641 0.26366 1.00000
  La3 La 0.50000 0.73475 0.26515 1.00000
  La4 La 0.49999 0.26525 0.73485 1.00000
  Sm1 Sm 0.50000 0.50002 0.99998 1.00000
  Ho1 Ho 0.00000 0.00001 1.00000 1.00000
  Ho2 Ho 0.50000 0.99998 0.50002 1.00000
  Mg1 Mg 0.00000 0.50002 0.49998 1.00000
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