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PmEr(ZnH4)2

Alexandria ALEX

Alex-ID: agm007409736 · Space group: C2/m (#12)

Basic Information

Formula
PmEr(ZnH4)2
Alex-ID
agm007409736
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.84
ų
Cell a
4.3795
Å
Cell b
5.6097
Å
Cell c
5.7480
Å
α angle
89.82
°
β angle
112.20
°
γ angle
112.78
°

Composition

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

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-0.3289
eV/atom
Corrected total energy
-41.7344
eV
Raw total energy
-41.7344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2289
eV
DOS at Fermi level
0.7417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_184_spg1

Decomposition

ErH3 PmH3 Zn ZnH2

Computed at

2025-05-27 09:01:46

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: agm007409736).

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 agm007409736
data_agm007409736
_cell_length_a     4.37950
_cell_length_b     5.60965
_cell_length_c     5.74799
_cell_angle_alpha  89.82216
_cell_angle_beta   112.20100
_cell_angle_gamma  112.77854
_cell_volume       118.83954
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.37435 0.13280 0.62257 1.00000
  Zn2 Zn 0.62565 0.86720 0.37743 1.00000
  H1 H 0.34232 0.32447 0.36433 1.00000
  H2 H 0.28553 0.31940 0.80005 1.00000
  H3 H 0.65768 0.67553 0.63567 1.00000
  H4 H 0.82598 0.31349 0.79495 1.00000
  H5 H 0.17402 0.68651 0.20505 1.00000
  H6 H 0.33231 0.85216 0.81264 1.00000
  H7 H 0.66769 0.14784 0.18736 1.00000
  H8 H 0.71447 0.68060 0.19995 1.00000
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