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Zr3Mn8Tc

Alexandria ALEX

Alex-ID: agm005991796 · Space group: R3m (#160)

Basic Information

Formula
Zr3Mn8Tc
Alex-ID
agm005991796
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
167.90
ų
Cell a
4.9575
Å
Cell b
4.9575
Å
Cell c
8.3915
Å
α angle
72.82
°
β angle
72.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Mn8Tc
Zr
3.00 · 25.0%
Mn
8.00 · 66.7%
Tc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.1104
eV/atom
Corrected total energy
-110.6914
eV
Raw total energy
-110.6914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
14.7256
Total magnetisation
5.5882
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

ZrMn12 Zr2Mn3Tc ZrMn2

Computed at

2023-09-08 12:02:55.336376

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: agm005991796).

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 agm005991796
data_agm005991796
_cell_length_a     4.95753
_cell_length_b     4.95753
_cell_length_c     8.39150
_cell_angle_alpha  72.81910
_cell_angle_beta   72.81910
_cell_angle_gamma  60.00000
_cell_volume       167.89697
_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 0.37456 0.37456 0.87632 1.00000
  Zr2 Zr 0.99733 0.99733 0.00801 1.00000
  Zr3 Zr 0.50272 0.50272 0.49183 1.00000
  Mn1 Mn 0.93291 0.43756 0.19198 1.00000
  Mn2 Mn 0.44126 0.93814 0.68245 1.00000
  Mn3 Mn 0.43756 0.43756 0.19198 1.00000
  Mn4 Mn 0.93814 0.93814 0.68245 1.00000
  Mn5 Mn 0.18701 0.18701 0.43898 1.00000
  Mn6 Mn 0.68811 0.68811 0.93567 1.00000
  Mn7 Mn 0.43756 0.93291 0.19198 1.00000
  Mn8 Mn 0.93814 0.44126 0.68245 1.00000
  Tc1 Tc 0.87470 0.87470 0.37589 1.00000
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