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Tm2Zr3Sc2

Alexandria ALEX

Alex-ID: agm005559627 · Space group: I2_13 (#199)

Basic Information

Formula
Tm2Zr3Sc2
Alex-ID
agm005559627
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
361.66
ų
Cell a
7.7739
Å
Cell b
7.7739
Å
Cell c
7.7739
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zr3Sc2
Tm
4.00 · 28.6%
Zr
6.00 · 42.9%
Sc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3304
eV/atom
Formation energy
0.3107
eV/atom
Corrected total energy
-90.1514
eV
Raw total energy
-90.1513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6011
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_117_spg199

Decomposition

ZrSc2 Zr3Sc Tm

Computed at

2023-06-09 19:45:53.143316

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: agm005559627).

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 agm005559627
data_agm005559627
_cell_length_a     7.77394
_cell_length_b     7.77394
_cell_length_c     7.77394
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       361.66066
_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 0.82646 1.00000
  Tm2 Tm 0.50000 0.82646 0.50000 1.00000
  Tm3 Tm 0.17354 0.67354 0.67354 1.00000
  Tm4 Tm 0.32646 0.50000 0.00000 1.00000
  Zr1 Zr 0.72245 0.75000 0.97245 1.00000
  Zr2 Zr 0.77755 0.25000 0.52755 1.00000
  Zr3 Zr 0.02755 0.27755 0.25000 1.00000
  Zr4 Zr 0.47245 0.22245 0.75000 1.00000
  Zr5 Zr 0.25000 0.97245 0.22245 1.00000
  Zr6 Zr 0.75000 0.52755 0.27755 1.00000
  Sc1 Sc 0.00000 0.00000 0.44583 1.00000
  Sc2 Sc 0.50000 0.44583 0.50000 1.00000
  Sc3 Sc 0.55417 0.05417 0.05417 1.00000
  Sc4 Sc 0.94583 0.50000 1.00000 1.00000
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