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CsNd(ZnH4)2

Alexandria ALEX

Alex-ID: agm007442001 · Space group: P-3m1 (#164)

Basic Information

Formula
CsNd(ZnH4)2
Alex-ID
agm007442001
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
191.92
ų
Cell a
4.9899
Å
Cell b
4.9899
Å
Cell c
8.9002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNd(ZnH4)2
Cs
1.00 · 8.3%
Nd
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.2512
eV/atom
Corrected total energy
-37.1171
eV
Raw total energy
-37.1171
eV

Electronic Structure

Indirect band gap
2.2742
eV
Direct band gap
2.2857
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1205_spg12

Decomposition

CsZnH3 NdH3 ZnH2

Computed at

2024-02-08 21:25:21

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: agm007442001).

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 agm007442001
data_agm007442001
_cell_length_a     4.98990
_cell_length_b     4.98990
_cell_length_c     8.90024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.91843
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.66658 1.00000
  Zn2 Zn 0.33333 0.66667 0.33342 1.00000
  H1 H 0.33333 0.66667 0.52207 1.00000
  H2 H 0.30631 0.15614 0.71798 1.00000
  H3 H 0.84386 0.15018 0.71798 1.00000
  H4 H 0.66667 0.33333 0.47793 1.00000
  H5 H 0.15614 0.84982 0.28202 1.00000
  H6 H 0.69369 0.84386 0.28202 1.00000
  H7 H 0.15018 0.30631 0.28202 1.00000
  H8 H 0.84982 0.69369 0.71798 1.00000
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