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Ac2Dy2ErHg5

Alexandria ALEX

Alex-ID: agm005144540 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ac2Dy2ErHg5
Alex-ID
agm005144540
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
588.60
ų
Cell a
3.9575
Å
Cell b
12.1955
Å
Cell c
12.1955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Dy2ErHg5
Ac
4.00 · 20.0%
Dy
4.00 · 20.0%
Er
2.00 · 10.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-0.3185
eV/atom
Corrected total energy
-53.9543
eV
Raw total energy
-53.9543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1454
Total magnetisation
1.1246
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

DyEr4Hg5 AcHg DyHg

Computed at

2022-07-14 19:24:07.300314

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: agm005144540).

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 agm005144540
data_agm005144540
_cell_length_a     3.95752
_cell_length_b     12.19548
_cell_length_c     12.19548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       588.60112
_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 0.00000 0.67200 0.17200 1.00000
  Ac2 Ac 0.00000 0.32800 0.82800 1.00000
  Ac3 Ac 0.00000 0.17200 0.32800 1.00000
  Ac4 Ac 0.00000 0.82800 0.67200 1.00000
  Dy1 Dy 0.00000 0.13105 0.63105 1.00000
  Dy2 Dy 0.00000 0.86895 0.36895 1.00000
  Dy3 Dy 0.00000 0.63105 0.86895 1.00000
  Dy4 Dy 0.00000 0.36895 0.13105 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.17912 0.07983 1.00000
  Hg2 Hg 0.50000 0.82088 0.92017 1.00000
  Hg3 Hg 0.50000 0.07983 0.82088 1.00000
  Hg4 Hg 0.50000 0.67912 0.42017 1.00000
  Hg5 Hg 0.50000 0.92017 0.17912 1.00000
  Hg6 Hg 0.50000 0.32088 0.57983 1.00000
  Hg7 Hg 0.50000 0.57983 0.67912 1.00000
  Hg8 Hg 0.50000 0.42017 0.32088 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.50000 1.00000
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