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CaPr(ZnH3)2

Alexandria ALEX

Alex-ID: agm007729488 · Space group: C2/c (#15)

Basic Information

Formula
CaPr(ZnH3)2
Alex-ID
agm007729488
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.20
ų
Cell a
6.2716
Å
Cell b
6.1989
Å
Cell c
6.1962
Å
α angle
101.91
°
β angle
102.58
°
γ angle
103.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr(ZnH3)2
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Zn
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.3659
eV/atom
Corrected total energy
-64.8791
eV
Raw total energy
-64.8791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
3.3681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_557_spg15

Decomposition

CaZnH4 PrZn11 PrH3 CaH2

Computed at

2025-04-28 17:18:54

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: agm007729488).

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 agm007729488
data_agm007729488
_cell_length_a     6.27156
_cell_length_b     6.19891
_cell_length_c     6.19619
_cell_angle_alpha  101.91008
_cell_angle_beta   102.57976
_cell_angle_gamma  103.37950
_cell_volume       220.20234
_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
  Ca1 Ca 0.24934 0.57177 0.42445 1.00000
  Ca2 Ca 0.75066 0.42823 0.57555 1.00000
  Pr1 Pr 0.24905 0.15811 0.83940 1.00000
  Pr2 Pr 0.75095 0.84189 0.16060 1.00000
  Zn1 Zn 0.81103 0.32781 0.03313 1.00000
  Zn2 Zn 0.68588 0.96765 0.67373 1.00000
  Zn3 Zn 0.18897 0.67219 0.96687 1.00000
  Zn4 Zn 0.31412 0.03235 0.32627 1.00000
  H1 H 0.11911 0.89210 0.46233 1.00000
  H2 H 0.38007 0.53694 0.10456 1.00000
  H3 H 0.88089 0.10790 0.53767 1.00000
  H4 H 0.61993 0.46306 0.89544 1.00000
  H5 H 0.10149 0.15775 0.17586 1.00000
  H6 H 0.40572 0.82570 0.83879 1.00000
  H7 H 0.89851 0.84225 0.82414 1.00000
  H8 H 0.59428 0.17430 0.16121 1.00000
  H9 H 0.37986 0.29457 0.53818 1.00000
  H10 H 0.12032 0.46240 0.70584 1.00000
  H11 H 0.62014 0.70543 0.46182 1.00000
  H12 H 0.87968 0.53760 0.29416 1.00000
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