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Tm3ZrH4

Alexandria ALEX

Alex-ID: agm006426752 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Tm3ZrH4
Alex-ID
agm006426752
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
242.62
ų
Cell a
5.6126
Å
Cell b
6.0784
Å
Cell c
7.1118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ZrH4
Tm
6.00 · 37.5%
Zr
2.00 · 12.5%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
-0.4592
eV/atom
Corrected total energy
-77.1902
eV
Raw total energy
-77.1902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_312_spg31

Decomposition

TmZr5 Tm TmH2

Computed at

2024-02-27 21:09:43.324365

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: agm006426752).

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 agm006426752
data_agm006426752
_cell_length_a     5.61257
_cell_length_b     6.07841
_cell_length_c     7.11184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.62389
_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 0.49937 0.34452 0.50000 1.00000
  Tm2 Tm 0.00744 0.17285 0.75660 1.00000
  Tm3 Tm 0.50744 0.82715 0.74340 1.00000
  Tm4 Tm 0.99937 0.65548 0.00000 1.00000
  Tm5 Tm 0.50744 0.82715 0.25660 1.00000
  Tm6 Tm 0.00744 0.17285 0.24340 1.00000
  Zr1 Zr 0.02038 0.68341 0.50000 1.00000
  Zr2 Zr 0.52038 0.31659 0.00000 1.00000
  H1 H 0.10150 0.35417 0.50000 1.00000
  H2 H 0.65436 0.66670 0.50000 1.00000
  H3 H 0.11239 0.82882 0.74533 1.00000
  H4 H 0.61239 0.17118 0.75467 1.00000
  H5 H 0.15436 0.33330 0.00000 1.00000
  H6 H 0.60150 0.64583 0.00000 1.00000
  H7 H 0.61239 0.17118 0.24533 1.00000
  H8 H 0.11239 0.82882 0.25467 1.00000
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