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Ac4Pr6Sc

Alexandria ALEX

Alex-ID: agm006102466 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Ac4Pr6Sc
Alex-ID
agm006102466
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
833.95
ų
Cell a
9.1306
Å
Cell b
9.1308
Å
Cell c
10.0030
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr6Sc
Ac
8.00 · 36.4%
Pr
12.00 · 54.5%
Sc
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
0.1155
eV/atom
Corrected total energy
-100.3971
eV
Raw total energy
-100.3971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2647
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB4C6_38_spg128

Decomposition

Ac Pr Sc

Computed at

2023-10-08 09:56:13

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: agm006102466).

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 agm006102466
data_agm006102466
_cell_length_a     9.13063
_cell_length_b     9.13080
_cell_length_c     10.00304
_cell_angle_alpha  90.00041
_cell_angle_beta   90.00075
_cell_angle_gamma  90.00000
_cell_volume       833.95366
_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 0.35371 0.14630 0.25000 1.00000
  Ac2 Ac 0.14630 0.64630 0.75000 1.00000
  Ac3 Ac 0.64629 0.85370 0.75000 1.00000
  Ac4 Ac 0.85371 0.35370 0.75000 1.00000
  Ac5 Ac 0.35370 0.14630 0.75000 1.00000
  Ac6 Ac 0.14629 0.64630 0.25000 1.00000
  Ac7 Ac 0.85370 0.35370 0.25000 1.00000
  Ac8 Ac 0.64630 0.85370 0.25000 1.00000
  Pr1 Pr 0.33850 0.85071 0.50000 1.00000
  Pr2 Pr 0.83850 0.64929 0.00000 1.00000
  Pr3 Pr 0.64934 0.16147 1.00000 1.00000
  Pr4 Pr 0.14934 0.33853 0.50000 1.00000
  Pr5 Pr 1.00000 0.00000 0.16840 1.00000
  Pr6 Pr 0.50000 0.50000 0.33160 1.00000
  Pr7 Pr 0.35066 0.83853 0.00000 1.00000
  Pr8 Pr 0.00000 1.00000 0.83160 1.00000
  Pr9 Pr 0.16150 0.35071 0.00000 1.00000
  Pr10 Pr 0.50000 0.50000 0.66840 1.00000
  Pr11 Pr 0.85066 0.66147 0.50000 1.00000
  Pr12 Pr 0.66150 0.14929 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
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