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HEAS Data Platform · Materials Science Database

Ac8ScNi4

Alexandria ALEX

Alex-ID: agm098009574 · Space group: Pm (#6)

Basic Information

Formula
Ac8ScNi4
Alex-ID
agm098009574
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
434.18
ų
Cell a
4.0512
Å
Cell b
10.9760
Å
Cell c
11.3675
Å
α angle
59.20
°
β angle
90.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8ScNi4
Ac
8.00 · 61.5%
Sc
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.1263
eV/atom
Corrected total energy
-63.9761
eV
Raw total energy
-63.9761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5840
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB4C8_1263_spg1

Decomposition

ScNi Ac2Ni Ac

Computed at

2025-06-22 13:05:15

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: agm098009574).

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 agm098009574
data_agm098009574
_cell_length_a     4.05124
_cell_length_b     10.97601
_cell_length_c     11.36749
_cell_angle_alpha  59.20063
_cell_angle_beta   90.02482
_cell_angle_gamma  90.00648
_cell_volume       434.18286
_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 0.19286 0.19104 0.34873 1.00000
  Ac2 Ac 0.19243 0.59164 0.02026 1.00000
  Ac3 Ac 0.19348 0.57598 0.63347 1.00000
  Ac4 Ac 0.19269 0.17080 0.73299 1.00000
  Ac5 Ac 0.69163 0.88671 0.30931 1.00000
  Ac6 Ac 0.69284 0.51530 0.35620 1.00000
  Ac7 Ac 0.69301 0.26562 0.97795 1.00000
  Ac8 Ac 0.69195 0.87561 0.68827 1.00000
  Sc1 Sc 0.69228 0.88648 0.01165 1.00000
  Ni1 Ni 0.19170 0.02482 0.04725 1.00000
  Ni2 Ni 0.69238 0.38443 0.17663 1.00000
  Ni3 Ni 0.19177 0.75102 0.19104 1.00000
  Ni4 Ni 0.19098 0.88055 0.50626 1.00000
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