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TmZr3Ni8

Alexandria ALEX

Alex-ID: agm006017933 · Space group: P3m1 (#156)

Basic Information

Formula
TmZr3Ni8
Alex-ID
agm006017933
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
172.22
ų
Cell a
4.9499
Å
Cell b
4.9499
Å
Cell c
8.1161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZr3Ni8
Tm
1.00 · 8.3%
Zr
3.00 · 25.0%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.4154
eV/atom
Corrected total energy
-81.3720
eV
Raw total energy
-81.3720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

TmNi2 ZrNi ZrNi3

Computed at

2023-09-08 15:03:14.026067

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: agm006017933).

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 agm006017933
data_agm006017933
_cell_length_a     4.94993
_cell_length_b     4.94993
_cell_length_c     8.11608
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.21695
_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 1.00000 1.00000 0.56324 1.00000
  Zr1 Zr 0.66667 0.33333 0.43395 1.00000
  Zr2 Zr 0.66667 0.33333 0.06041 1.00000
  Zr3 Zr 0.00000 0.00000 0.94092 1.00000
  Ni1 Ni 0.33333 0.66667 0.50038 1.00000
  Ni2 Ni 0.33333 0.66667 0.00038 1.00000
  Ni3 Ni 0.50013 0.00026 0.75322 1.00000
  Ni4 Ni 0.50013 0.49987 0.75322 1.00000
  Ni5 Ni 0.99974 0.49987 0.75322 1.00000
  Ni6 Ni 0.16685 0.33370 0.24703 1.00000
  Ni7 Ni 0.16685 0.83315 0.24703 1.00000
  Ni8 Ni 0.66630 0.83315 0.24703 1.00000
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