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Zr3Sc7Tc4

Alexandria ALEX

Alex-ID: agm005703945 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Sc7Tc4
Alex-ID
agm005703945
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.15
ų
Cell a
3.4129
Å
Cell b
8.9488
Å
Cell c
10.2550
Å
α angle
71.80
°
β angle
80.42
°
γ angle
79.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sc7Tc4
Zr
3.00 · 21.4%
Sc
7.00 · 50.0%
Tc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.1070
eV/atom
Corrected total energy
-112.9274
eV
Raw total energy
-112.9274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5386
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

Zr5Tc4 Zr2Tc Sc3Tc

Computed at

2023-06-29 17:37:50.259664

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: agm005703945).

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 agm005703945
data_agm005703945
_cell_length_a     3.41294
_cell_length_b     8.94878
_cell_length_c     10.25504
_cell_angle_alpha  71.79735
_cell_angle_beta   80.42123
_cell_angle_gamma  79.00675
_cell_volume       290.14950
_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
  Zr1 Zr 0.29380 0.21441 0.19799 1.00000
  Zr2 Zr 0.70620 0.78559 0.80201 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.32115 0.84287 0.51484 1.00000
  Sc2 Sc 0.49906 0.25424 0.74764 1.00000
  Sc3 Sc 0.83607 0.40461 0.92325 1.00000
  Sc4 Sc 0.67885 0.15713 0.48516 1.00000
  Sc5 Sc 0.16393 0.59539 0.07675 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.50094 0.74576 0.25236 1.00000
  Tc1 Tc 0.63844 0.42978 0.29334 1.00000
  Tc2 Tc 0.36156 0.57022 0.70666 1.00000
  Tc3 Tc 0.87364 0.96971 0.28300 1.00000
  Tc4 Tc 0.12636 0.03029 0.71700 1.00000
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