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Tm3(ZrSc2)2

Alexandria ALEX

Alex-ID: agm005666398 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(ZrSc2)2
Alex-ID
agm005666398
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.71
ų
Cell a
5.1371
Å
Cell b
6.1966
Å
Cell c
11.3474
Å
α angle
45.59
°
β angle
76.92
°
γ angle
65.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ZrSc2)2
Tm
3.00 · 33.3%
Zr
2.00 · 22.2%
Sc
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
0.0982
eV/atom
Corrected total energy
-54.9533
eV
Raw total energy
-54.9533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_855_spg12

Decomposition

ZrSc2 Tm

Computed at

2023-06-28 07:09:27.850979

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: agm005666398).

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 agm005666398
data_agm005666398
_cell_length_a     5.13714
_cell_length_b     6.19665
_cell_length_c     11.34744
_cell_angle_alpha  45.59204
_cell_angle_beta   76.91731
_cell_angle_gamma  65.51156
_cell_volume       233.70633
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.56253 0.57670 0.29823 1.00000
  Tm3 Tm 0.43747 0.42330 0.70177 1.00000
  Zr1 Zr 0.76686 0.84313 0.62315 1.00000
  Zr2 Zr 0.23314 0.15687 0.37685 1.00000
  Sc1 Sc 0.88019 0.91282 0.32681 1.00000
  Sc2 Sc 0.11981 0.08718 0.67319 1.00000
  Sc3 Sc 0.69093 0.65567 0.96246 1.00000
  Sc4 Sc 0.30907 0.34433 0.03754 1.00000
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