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TmZn5H7

Alexandria ALEX

Alex-ID: agm006567306 · Space group: P1 (#1)

Basic Information

Formula
TmZn5H7
Alex-ID
agm006567306
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.94
ų
Cell a
4.2689
Å
Cell b
4.8047
Å
Cell c
8.5452
Å
α angle
114.93
°
β angle
90.38
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZn5H7
Tm
1.00 · 7.7%
Zn
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.2380
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-33.5567
eV
Raw total energy
-33.5566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2313
eV
DOS at Fermi level
1.8164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_486_spg1

Decomposition

ZnH2 TmH3 Zn

Computed at

2025-04-29 18:06:08

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: agm006567306).

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 agm006567306
data_agm006567306
_cell_length_a     4.26889
_cell_length_b     4.80468
_cell_length_c     8.54521
_cell_angle_alpha  114.92560
_cell_angle_beta   90.38449
_cell_angle_gamma  90.21224
_cell_volume       158.93503
_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
  Tm1 Tm 0.20234 0.99976 0.99299 1.00000
  Zn1 Zn 0.69596 0.50809 0.34574 1.00000
  Zn2 Zn 0.69452 0.01218 0.35308 1.00000
  Zn3 Zn 0.68950 0.99387 0.65809 1.00000
  Zn4 Zn 0.69384 0.48669 0.65550 1.00000
  Zn5 Zn 0.76213 0.54368 0.05774 1.00000
  H1 H 0.66907 0.17389 0.96427 1.00000
  H2 H 0.67205 0.79663 0.98086 1.00000
  H3 H 0.96620 0.19444 0.25971 1.00000
  H4 H 0.96608 0.80140 0.73797 1.00000
  H5 H 0.15348 0.50400 0.00082 1.00000
  H6 H 0.42062 0.19215 0.26004 1.00000
  H7 H 0.41421 0.79322 0.73320 1.00000
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