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Ac2UPdS5

Alexandria ALEX

Alex-ID: agm005159473 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2UPdS5
Alex-ID
agm005159473
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
427.53
ų
Cell a
4.0674
Å
Cell b
8.6459
Å
Cell c
12.5083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2UPdS5
Ac
4.00 · 22.2%
U
2.00 · 11.1%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-2.0122
eV/atom
Corrected total energy
-126.8895
eV
Raw total energy
-120.2549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
12.4402
Total magnetisation
3.8925
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Ac2US5 UPd8 AcPd3S4 Ac2S3

Computed at

2023-01-19 13:53:00.155412

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: agm005159473).

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 agm005159473
data_agm005159473
_cell_length_a     4.06744
_cell_length_b     8.64586
_cell_length_c     12.50831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.60487
_cell_volume       427.53078
_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 0.88803 0.77605 0.84770 1.00000
  Ac2 Ac 0.11921 0.23842 0.69910 1.00000
  Ac3 Ac 0.11197 0.22395 0.34770 1.00000
  Ac4 Ac 0.88079 0.76158 0.19910 1.00000
  U1 U 0.82177 0.64355 0.52320 1.00000
  U2 U 0.17823 0.35645 0.02320 1.00000
  Pd1 Pd 0.55822 0.11643 0.91991 1.00000
  Pd2 Pd 0.44178 0.88357 0.41991 1.00000
  S1 S 0.34145 0.68289 0.02206 1.00000
  S2 S 0.69857 0.39714 0.87251 1.00000
  S3 S 0.49463 0.98926 0.74531 1.00000
  S4 S 0.30424 0.60848 0.67430 1.00000
  S5 S 0.97884 0.95767 0.51989 1.00000
  S6 S 0.65855 0.31711 0.52206 1.00000
  S7 S 0.30143 0.60286 0.37251 1.00000
  S8 S 0.50537 0.01074 0.24531 1.00000
  S9 S 0.69576 0.39152 0.17430 1.00000
  S10 S 0.02116 0.04233 0.01989 1.00000
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