Navigation

HEAS Data Platform · Materials Science Database

Tb2Zr5Mn2

Alexandria ALEX

Alex-ID: agm010048130 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Zr5Mn2
Alex-ID
agm010048130
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
199.28
ų
Cell a
5.5589
Å
Cell b
5.5715
Å
Cell c
7.1524
Å
α angle
93.59
°
β angle
101.65
°
γ angle
111.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zr5Mn2
Tb
2.00 · 22.2%
Zr
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
0.1039
eV/atom
Corrected total energy
-69.4094
eV
Raw total energy
-69.4094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
12.2752
Total magnetisation
0.0089
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

Tb ZrMn2 Zr

Computed at

2024-03-07 01:44:34.641646

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: agm010048130).

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 agm010048130
data_agm010048130
_cell_length_a     5.55892
_cell_length_b     5.57153
_cell_length_c     7.15235
_cell_angle_alpha  93.58875
_cell_angle_beta   101.64513
_cell_angle_gamma  111.69797
_cell_volume       199.28315
_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
  Tb1 Tb 0.36537 0.68504 0.09587 1.00000
  Tb2 Tb 0.63463 0.31496 0.90413 1.00000
  Zr1 Zr 0.53810 0.76990 0.60455 1.00000
  Zr2 Zr 0.46190 0.23010 0.39545 1.00000
  Zr3 Zr 0.04193 0.27640 0.63361 1.00000
  Zr4 Zr 0.95807 0.72360 0.36639 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.91587 0.20479 0.28130 1.00000
  Mn2 Mn 0.08413 0.79521 0.71870 1.00000
Get direct link