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ErSc(PaSb2)2

Alexandria ALEX

Alex-ID: agm004841124 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
ErSc(PaSb2)2
Alex-ID
agm004841124
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.99
ų
Cell a
4.3171
Å
Cell b
7.4728
Å
Cell c
7.4948
Å
α angle
109.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc(PaSb2)2
Er
1.00 · 12.5%
Sc
1.00 · 12.5%
Pa
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.7048
eV/atom
Corrected total energy
-52.0194
eV
Raw total energy
-52.0193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.1043
Total magnetisation
2.0054
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

ScPa3Sb5 ScSb Pa3Sb ErSb

Computed at

2022-07-20 07:50:14.436950

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: agm004841124).

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 agm004841124
data_agm004841124
_cell_length_a     4.31712
_cell_length_b     7.47279
_cell_length_c     7.49481
_cell_angle_alpha  109.44817
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.99359
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.24037 0.23730 1.00000
  Sb2 Sb 0.50000 0.75963 0.76270 1.00000
  Sb3 Sb 0.00000 0.24758 0.75912 1.00000
  Sb4 Sb 0.00000 0.75242 0.24088 1.00000
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