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Tm2Zn(CoH4)3

Alexandria ALEX

Alex-ID: agm006597367 · Space group: R-3m (#166)

Basic Information

Formula
Tm2Zn(CoH4)3
Alex-ID
agm006597367
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.81
ų
Cell a
5.5969
Å
Cell b
5.5969
Å
Cell c
5.5969
Å
α angle
62.84
°
β angle
62.84
°
γ angle
62.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zn(CoH4)3
Tm
2.00 · 11.1%
Zn
1.00 · 5.6%
Co
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
-0.1985
eV/atom
Corrected total energy
-74.0425
eV
Raw total energy
-74.0425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8972
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D12_164_spg160

Decomposition

Zn11Co2 TmCoH6 Co

Computed at

2024-02-26 10:34:52

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: agm006597367).

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 agm006597367
data_agm006597367
_cell_length_a     5.59689
_cell_length_b     5.59689
_cell_length_c     5.59689
_cell_angle_alpha  62.84447
_cell_angle_beta   62.84447
_cell_angle_gamma  62.84447
_cell_volume       131.81070
_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 0.38246 0.38246 0.38246 1.00000
  Tm2 Tm 0.61754 0.61754 0.61754 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  H1 H 0.67717 0.14101 0.67717 1.00000
  H2 H 0.12177 0.60525 0.12177 1.00000
  H3 H 0.60525 0.12177 0.12177 1.00000
  H4 H 0.14101 0.67717 0.67717 1.00000
  H5 H 0.12177 0.12177 0.60525 1.00000
  H6 H 0.67717 0.67717 0.14101 1.00000
  H7 H 0.32283 0.85899 0.32283 1.00000
  H8 H 0.87823 0.39475 0.87823 1.00000
  H9 H 0.39475 0.87823 0.87823 1.00000
  H10 H 0.85899 0.32283 0.32283 1.00000
  H11 H 0.87823 0.87823 0.39475 1.00000
  H12 H 0.32283 0.32283 0.85899 1.00000
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