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HoTm(ZnH4)2

Alexandria ALEX

Alex-ID: agm007393733 · Space group: C2/m (#12)

Basic Information

Formula
HoTm(ZnH4)2
Alex-ID
agm007393733
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.84
ų
Cell a
4.1672
Å
Cell b
5.4471
Å
Cell c
5.6306
Å
α angle
100.22
°
β angle
89.92
°
γ angle
112.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm(ZnH4)2
Ho
1.00 · 8.3%
Tm
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-41.0519
eV
Raw total energy
-41.0519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
0.7431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_52_spg2

Decomposition

HoH3 TmH3 Zn ZnH2

Computed at

2025-05-27 08:57:04

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: agm007393733).

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 agm007393733
data_agm007393733
_cell_length_a     4.16717
_cell_length_b     5.44713
_cell_length_c     5.63057
_cell_angle_alpha  100.22101
_cell_angle_beta   89.91889
_cell_angle_gamma  112.56270
_cell_volume       115.84061
_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
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.77710 0.54918 0.34418 1.00000
  Zn2 Zn 0.22290 0.45082 0.65582 1.00000
  H1 H 0.92946 0.86127 0.61405 1.00000
  H2 H 0.12995 0.72661 0.19435 1.00000
  H3 H 0.07054 0.13873 0.38595 1.00000
  H4 H 0.59778 0.72464 0.19611 1.00000
  H5 H 0.40222 0.27536 0.80389 1.00000
  H6 H 0.59466 0.18803 0.17552 1.00000
  H7 H 0.40534 0.81197 0.82448 1.00000
  H8 H 0.87005 0.27339 0.80565 1.00000
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