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Ac2LaSmAs4

Alexandria ALEX

Alex-ID: agm004839079 · Space group: P2/m (#10)

Basic Information

Formula
Ac2LaSmAs4
Alex-ID
agm004839079
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
245.12
ų
Cell a
4.4265
Å
Cell b
7.6663
Å
Cell c
7.6590
Å
α angle
70.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaSmAs4
Ac
2.00 · 25.0%
La
1.00 · 12.5%
Sm
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.4988
eV/atom
Corrected total energy
-48.4567
eV
Raw total energy
-48.4567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
0.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

AcAs LaAs SmAs

Computed at

2022-07-13 06:51:27.344953

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: agm004839079).

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 agm004839079
data_agm004839079
_cell_length_a     4.42647
_cell_length_b     7.66629
_cell_length_c     7.65896
_cell_angle_alpha  70.58043
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       245.11768
_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 0.00000 0.00000 1.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.73743 0.75071 1.00000
  As2 As 1.00000 0.26257 0.24929 1.00000
  As3 As 0.50000 0.73545 0.25811 1.00000
  As4 As 0.50000 0.26455 0.74189 1.00000
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