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Er2Sc3PaAs6

Alexandria ALEX

Alex-ID: agm040649043 · Space group: C2/m (#12)

Basic Information

Formula
Er2Sc3PaAs6
Alex-ID
agm040649043
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.99
ų
Cell a
6.9149
Å
Cell b
6.9149
Å
Cell c
6.8689
Å
α angle
80.37
°
β angle
99.63
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Sc3PaAs6
Er
2.00 · 16.7%
Sc
3.00 · 25.0%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.3761
eV/atom
Corrected total energy
-82.0293
eV
Raw total energy
-82.0293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
4.3759
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Sc5PaAs6 Er5PaAs6

Computed at

2025-02-28 19:16:46

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: agm040649043).

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 agm040649043
data_agm040649043
_cell_length_a     6.91486
_cell_length_b     6.91486
_cell_length_c     6.86890
_cell_angle_alpha  80.36553
_cell_angle_beta   99.63447
_cell_angle_gamma  59.98728
_cell_volume       267.98806
_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 0.33357 0.33357 0.50000 1.00000
  Er2 Er 0.66643 0.66643 0.50000 1.00000
  Sc1 Sc 0.16766 0.16766 0.00000 1.00000
  Sc2 Sc 0.83234 0.83234 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  As1 As 0.41873 0.91269 0.76250 1.00000
  As2 As 0.24407 0.75593 0.23902 1.00000
  As3 As 0.58127 0.08731 0.23750 1.00000
  As4 As 0.08731 0.58127 0.76250 1.00000
  As5 As 0.75593 0.24407 0.76098 1.00000
  As6 As 0.91269 0.41873 0.23750 1.00000
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