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Tm12Zr2Sc5

Alexandria ALEX

Alex-ID: agm003371069 · Space group: C2/m (#12)

Basic Information

Formula
Tm12Zr2Sc5
Alex-ID
agm003371069
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
541.01
ų
Cell a
8.9296
Å
Cell b
8.6574
Å
Cell c
8.1694
Å
α angle
90.81
°
β angle
90.00
°
γ angle
121.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12Zr2Sc5
Tm
12.00 · 63.2%
Zr
2.00 · 10.5%
Sc
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
0.1505
eV/atom
Corrected total energy
-99.5521
eV
Raw total energy
-99.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.9658
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

ZrSc2 Tm Sc

Computed at

2022-02-08 09:00:23.077606

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: agm003371069).

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 agm003371069
data_agm003371069
_cell_length_a     8.92958
_cell_length_b     8.65738
_cell_length_c     8.16944
_cell_angle_alpha  90.80598
_cell_angle_beta   90.00000
_cell_angle_gamma  121.04563
_cell_volume       541.01473
_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 0.91237 0.82473 0.11795 1.00000
  Tm2 Tm 0.03115 0.69500 0.76674 1.00000
  Tm3 Tm 0.66385 0.69500 0.76674 1.00000
  Tm4 Tm 0.17620 0.74569 0.33571 1.00000
  Tm5 Tm 0.56948 0.74569 0.33571 1.00000
  Tm6 Tm 0.44143 0.88286 0.67387 1.00000
  Tm7 Tm 0.55857 0.11714 0.32613 1.00000
  Tm8 Tm 0.82380 0.25431 0.66429 1.00000
  Tm9 Tm 0.43052 0.25431 0.66429 1.00000
  Tm10 Tm 0.96885 0.30500 0.23326 1.00000
  Tm11 Tm 0.33615 0.30500 0.23326 1.00000
  Tm12 Tm 0.08763 0.17527 0.88205 1.00000
  Zr1 Zr 0.66777 0.00000 1.00000 1.00000
  Zr2 Zr 0.33223 1.00000 0.00000 1.00000
  Sc1 Sc 0.23094 0.46188 0.56961 1.00000
  Sc2 Sc 0.30805 0.61610 0.98602 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.69195 0.38390 0.01398 1.00000
  Sc5 Sc 0.76906 0.53812 0.43039 1.00000
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