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HEAS Data Platform · Materials Science Database

Tm5CdNi

Alexandria ALEX

Alex-ID: agm003759201 · Space group: C2/c (#15)

Basic Information

Formula
Tm5CdNi
Alex-ID
agm003759201
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
378.63
ų
Cell a
6.4247
Å
Cell b
6.4247
Å
Cell c
11.0985
Å
α angle
71.90
°
β angle
71.90
°
γ angle
62.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5CdNi
Tm
10.00 · 71.4%
Cd
2.00 · 14.3%
Ni
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
-0.0688
eV/atom
Corrected total energy
-59.0929
eV
Raw total energy
-59.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
15.2111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_333_spg15

Decomposition

Tm4CdNi Tm

Computed at

2022-04-19 19:18:49.375695

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: agm003759201).

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 agm003759201
data_agm003759201
_cell_length_a     6.42469
_cell_length_b     6.42469
_cell_length_c     11.09846
_cell_angle_alpha  71.90413
_cell_angle_beta   71.90413
_cell_angle_gamma  62.51537
_cell_volume       378.62673
_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 0.95353 0.60207 0.13630 1.00000
  Tm2 Tm 0.20306 0.54547 0.54386 1.00000
  Tm3 Tm 0.60207 0.95353 0.63630 1.00000
  Tm4 Tm 0.99422 0.00578 0.25000 1.00000
  Tm5 Tm 0.45453 0.79694 0.95614 1.00000
  Tm6 Tm 0.54547 0.20306 0.04386 1.00000
  Tm7 Tm 0.00578 0.99422 0.75000 1.00000
  Tm8 Tm 0.39793 0.04647 0.36370 1.00000
  Tm9 Tm 0.79694 0.45453 0.45614 1.00000
  Tm10 Tm 0.04647 0.39793 0.86370 1.00000
  Cd1 Cd 0.47637 0.52363 0.25000 1.00000
  Cd2 Cd 0.52363 0.47637 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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