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Ac(CdSb3)4

Alexandria ALEX

Alex-ID: agm099666276 · Space group: P1 (#1)

Basic Information

Formula
Ac(CdSb3)4
Alex-ID
agm099666276
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
562.40
ų
Cell a
6.7953
Å
Cell b
8.7722
Å
Cell c
9.4693
Å
α angle
86.56
°
β angle
90.39
°
γ angle
86.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(CdSb3)4
Ac
1.00 · 5.9%
Cd
4.00 · 23.5%
Sb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.0388
eV/atom
Corrected total energy
-57.9303
eV
Raw total energy
-57.9303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1228_spg1

Decomposition

CdSb Ac2CdSb4 Sb

Computed at

2025-04-13 09:48:17

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: agm099666276).

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 agm099666276
data_agm099666276
_cell_length_a     6.79535
_cell_length_b     8.77221
_cell_length_c     9.46926
_cell_angle_alpha  86.55520
_cell_angle_beta   90.38570
_cell_angle_gamma  86.56683
_cell_volume       562.40316
_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 0.59271 0.80659 0.70426 1.00000
  Cd1 Cd 0.87041 0.95117 0.99572 1.00000
  Cd2 Cd 0.18650 0.85079 0.44914 1.00000
  Cd3 Cd 0.96366 0.42676 0.11210 1.00000
  Cd4 Cd 0.92656 0.52857 0.56299 1.00000
  Sb1 Sb 0.29388 0.13136 0.73849 1.00000
  Sb2 Sb 0.49800 0.11876 0.16498 1.00000
  Sb3 Sb 0.73266 0.44025 0.85611 1.00000
  Sb4 Sb 0.65303 0.43048 0.35927 1.00000
  Sb5 Sb 0.42420 0.82235 0.05379 1.00000
  Sb6 Sb 0.61557 0.75945 0.33492 1.00000
  Sb7 Sb 0.35351 0.34673 0.95081 1.00000
  Sb8 Sb 0.28274 0.35508 0.49698 1.00000
  Sb9 Sb 0.09383 0.75044 0.73375 1.00000
  Sb10 Sb 0.03925 0.73363 0.19496 1.00000
  Sb11 Sb 0.85548 0.13948 0.74164 1.00000
  Sb12 Sb 0.11801 0.15812 0.30008 1.00000
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