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Er2Sc3PaP6

Alexandria ALEX

Alex-ID: agm046626537 · Space group: C2/m (#12)

Basic Information

Formula
Er2Sc3PaP6
Alex-ID
agm046626537
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.39
ų
Cell a
6.7069
Å
Cell b
6.7069
Å
Cell c
6.6586
Å
α angle
80.36
°
β angle
99.64
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Sc3PaP6
Er
2.00 · 16.7%
Sc
3.00 · 25.0%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.5118
eV/atom
Corrected total energy
-88.2195
eV
Raw total energy
-88.2195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
3.4851
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sc5PaP6 Er5PaP6

Computed at

2025-03-23 06:50:29

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: agm046626537).

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 agm046626537
data_agm046626537
_cell_length_a     6.70694
_cell_length_b     6.70694
_cell_length_c     6.65861
_cell_angle_alpha  80.36278
_cell_angle_beta   99.63722
_cell_angle_gamma  59.98710
_cell_volume       244.38624
_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 0.33352 0.33352 0.50000 1.00000
  Er2 Er 0.66648 0.66648 0.50000 1.00000
  Sc1 Sc 0.16796 0.16796 0.00000 1.00000
  Sc2 Sc 0.83204 0.83204 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  P1 P 0.41756 0.91277 0.76224 1.00000
  P2 P 0.24310 0.75690 0.23955 1.00000
  P3 P 0.58244 0.08723 0.23776 1.00000
  P4 P 0.08723 0.58244 0.76224 1.00000
  P5 P 0.75690 0.24310 0.76045 1.00000
  P6 P 0.91277 0.41756 0.23776 1.00000
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