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Ac2Nd2Zn

Alexandria ALEX

Alex-ID: agm035458114 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Nd2Zn
Alex-ID
agm035458114
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.68
ų
Cell a
3.8242
Å
Cell b
3.8242
Å
Cell c
12.1810
Å
α angle
80.95
°
β angle
99.05
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd2Zn
Ac
2.00 · 40.0%
Nd
2.00 · 40.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.0993
eV/atom
Corrected total energy
-19.5365
eV
Raw total energy
-19.5365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
6.5147
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

Nd2Zn Ac

Computed at

2025-04-14 13:55:14

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: agm035458114).

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 agm035458114
data_agm035458114
_cell_length_a     3.82420
_cell_length_b     3.82420
_cell_length_c     12.18102
_cell_angle_alpha  80.95488
_cell_angle_beta   99.04512
_cell_angle_gamma  90.01284
_cell_volume       173.68409
_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 0.81193 0.18807 0.12364 1.00000
  Ac2 Ac 0.18807 0.81193 0.87636 1.00000
  Nd1 Nd 0.57338 0.42662 0.64710 1.00000
  Nd2 Nd 0.42662 0.57338 0.35290 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
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