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AcLa2Sm4Ho

Alexandria ALEX

Alex-ID: agm004865366 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcLa2Sm4Ho
Alex-ID
agm004865366
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
284.37
ų
Cell a
6.0946
Å
Cell b
6.0838
Å
Cell c
9.7917
Å
α angle
51.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2Sm4Ho
Ac
1.00 · 12.5%
La
2.00 · 25.0%
Sm
4.00 · 50.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
0.1184
eV/atom
Corrected total energy
-36.4887
eV
Raw total energy
-36.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
16.5338
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La3Sm5 Sm2Ho7 Ac Sm

Computed at

2022-07-16 17:45:36.621722

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: agm004865366).

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 agm004865366
data_agm004865366
_cell_length_a     6.09460
_cell_length_b     6.08384
_cell_length_c     9.79165
_cell_angle_alpha  51.56055
_cell_angle_beta   89.99955
_cell_angle_gamma  89.99954
_cell_volume       284.37250
_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
  Ac1 Ac 0.50000 0.50000 1.00000 1.00000
  La1 La 0.00000 0.00000 1.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.76334 0.73652 1.00000
  Sm2 Sm 1.00000 0.23666 0.26348 1.00000
  Sm3 Sm 0.50000 0.73667 0.26366 1.00000
  Sm4 Sm 0.50000 0.26333 0.73634 1.00000
  Ho1 Ho 0.00000 0.49999 0.50000 1.00000
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