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Ac2Nd4Hg3O2

Alexandria ALEX

Alex-ID: agm004489804 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Nd4Hg3O2
Alex-ID
agm004489804
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
309.59
ų
Cell a
5.0196
Å
Cell b
5.0196
Å
Cell c
12.7895
Å
α angle
101.32
°
β angle
101.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd4Hg3O2
Ac
2.00 · 18.2%
Nd
4.00 · 36.4%
Hg
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-1.3465
eV/atom
Corrected total energy
-53.1175
eV
Raw total energy
-51.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.3389
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

AcHg Nd3HgO Ac Nd2O3

Computed at

2022-06-18 05:27:44.454167

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: agm004489804).

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 agm004489804
data_agm004489804
_cell_length_a     5.01963
_cell_length_b     5.01963
_cell_length_c     12.78946
_cell_angle_alpha  101.31721
_cell_angle_beta   101.31721
_cell_angle_gamma  90.00000
_cell_volume       309.59286
_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 0.29956 0.29956 0.59913 1.00000
  Ac2 Ac 0.70044 0.70044 0.40087 1.00000
  Nd1 Nd 0.41808 0.91808 0.83616 1.00000
  Nd2 Nd 0.91808 0.41808 0.83616 1.00000
  Nd3 Nd 0.08192 0.58192 0.16384 1.00000
  Nd4 Nd 0.58192 0.08192 0.16384 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.16580 0.16580 0.33159 1.00000
  Hg3 Hg 0.83420 0.83420 0.66841 1.00000
  O1 O 0.39977 0.39977 0.79953 1.00000
  O2 O 0.60023 0.60023 0.20047 1.00000
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