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PmTa(ZnH4)2

Alexandria ALEX

Alex-ID: agm007409827 · Space group: C2 (#5)

Basic Information

Formula
PmTa(ZnH4)2
Alex-ID
agm007409827
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
115.02
ų
Cell a
4.9064
Å
Cell b
4.9054
Å
Cell c
5.8708
Å
α angle
98.98
°
β angle
112.63
°
γ angle
110.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTa(ZnH4)2
Pm
1.00 · 8.3%
Ta
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.1760
eV/atom
Corrected total energy
-47.1892
eV
Raw total energy
-47.1892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5704
eV
DOS at Fermi level
1.5809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

TaH2 PmH3 Zn ZnH2

Computed at

2025-05-27 09:03:11

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: agm007409827).

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 agm007409827
data_agm007409827
_cell_length_a     4.90643
_cell_length_b     4.90540
_cell_length_c     5.87084
_cell_angle_alpha  98.97567
_cell_angle_beta   112.63446
_cell_angle_gamma  110.51946
_cell_volume       115.01697
_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
  Pm1 Pm 0.86648 0.86669 0.99918 1.00000
  Ta1 Ta 0.05543 0.55539 0.50027 1.00000
  Zn1 Zn 0.40309 0.17234 0.60694 1.00000
  Zn2 Zn 0.56520 0.79603 0.39253 1.00000
  H1 H 0.19977 0.28833 0.35299 1.00000
  H2 H 0.84009 0.41741 0.72873 1.00000
  H3 H 0.93648 0.84841 0.64597 1.00000
  H4 H 0.36669 0.88447 0.81598 1.00000
  H5 H 0.68819 0.11209 0.27151 1.00000
  H6 H 0.33359 0.44841 0.77816 1.00000
  H7 H 0.67146 0.55568 0.22191 1.00000
  H8 H 0.07351 0.55476 0.18581 1.00000
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