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AcLa(ErSb2)2

Alexandria ALEX

Alex-ID: agm004863789 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
AcLa(ErSb2)2
Alex-ID
agm004863789
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
264.05
ų
Cell a
4.5431
Å
Cell b
7.8398
Å
Cell c
7.8666
Å
α angle
70.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa(ErSb2)2
Ac
1.00 · 12.5%
La
1.00 · 12.5%
Er
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.1516
eV/atom
Corrected total energy
-43.8642
eV
Raw total energy
-43.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
1.1364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LaSb AcSb ErSb

Computed at

2023-01-28 19:20:13.782145

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: agm004863789).

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 agm004863789
data_agm004863789
_cell_length_a     4.54314
_cell_length_b     7.83981
_cell_length_c     7.86657
_cell_angle_alpha  70.46285
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       264.05472
_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 0.49999 0.50000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.77245 0.73812 1.00000
  Sb2 Sb 1.00000 0.22755 0.26188 1.00000
  Sb3 Sb 0.50000 0.76888 0.24801 1.00000
  Sb4 Sb 0.50000 0.23112 0.75199 1.00000
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