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Ac2Dy4Sb3H2

Alexandria ALEX

Alex-ID: agm006337649 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Dy4Sb3H2
Alex-ID
agm006337649
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
291.01
ų
Cell a
13.1121
Å
Cell b
13.1121
Å
Cell c
13.1121
Å
α angle
158.94
°
β angle
158.94
°
γ angle
29.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Dy4Sb3H2
Ac
2.00 · 18.2%
Dy
4.00 · 36.4%
Sb
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.7754
eV/atom
Corrected total energy
-54.0076
eV
Raw total energy
-54.0076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4529
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Dy5Sb3 AcSb DyH2 Ac

Computed at

2024-02-24 03:49:20

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: agm006337649).

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 agm006337649
data_agm006337649
_cell_length_a     13.11207
_cell_length_b     13.11207
_cell_length_c     13.11207
_cell_angle_alpha  158.93657
_cell_angle_beta   158.93657
_cell_angle_gamma  29.96092
_cell_volume       291.01350
_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 0.30251 0.30251 0.00000 1.00000
  Ac2 Ac 0.69749 0.69749 0.00000 1.00000
  Dy1 Dy 0.42166 0.92166 0.50000 1.00000
  Dy2 Dy 0.92166 0.42166 0.50000 1.00000
  Dy3 Dy 0.07834 0.57834 0.50000 1.00000
  Dy4 Dy 0.57834 0.07834 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.16533 0.16533 0.00000 1.00000
  Sb3 Sb 0.83467 0.83467 0.00000 1.00000
  H1 H 0.40729 0.40729 0.00000 1.00000
  H2 H 0.59271 0.59271 0.00000 1.00000
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