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AcLa2(NdHg)2

Alexandria ALEX

Alex-ID: agm024395648 · Space group: C2/m (#12)

Basic Information

Formula
AcLa2(NdHg)2
Alex-ID
agm024395648
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.54
ų
Cell a
6.9264
Å
Cell b
6.9264
Å
Cell c
9.0758
Å
α angle
81.58
°
β angle
98.42
°
γ angle
147.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2(NdHg)2
Ac
1.00 · 14.3%
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.2528
eV/atom
Corrected total energy
-25.9999
eV
Raw total energy
-25.9999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

LaNdHg Ac

Computed at

2025-05-02 13:30:20

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: agm024395648).

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 agm024395648
data_agm024395648
_cell_length_a     6.92640
_cell_length_b     6.92640
_cell_length_c     9.07581
_cell_angle_alpha  81.58322
_cell_angle_beta   98.41678
_cell_angle_gamma  147.13008
_cell_volume       233.54499
_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 0.00000 0.50000 1.00000
  La1 La 0.25721 0.74279 0.33139 1.00000
  La2 La 0.74279 0.25721 0.66861 1.00000
  Nd1 Nd 0.87200 0.12800 0.05218 1.00000
  Nd2 Nd 0.12800 0.87200 0.94782 1.00000
  Hg1 Hg 0.44533 0.55467 0.78402 1.00000
  Hg2 Hg 0.55467 0.44533 0.21598 1.00000
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