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Pr5TmZn6

Alexandria ALEX

Alex-ID: agm065962011 · Space group: Immm (#71)

Basic Information

Formula
Pr5TmZn6
Alex-ID
agm065962011
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
299.30
ų
Cell a
9.0326
Å
Cell b
9.0326
Å
Cell c
9.0326
Å
α angle
146.55
°
β angle
131.98
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5TmZn6
Pr
5.00 · 41.7%
Tm
1.00 · 8.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.2989
eV/atom
Corrected total energy
-39.6468
eV
Raw total energy
-39.6468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
12.6708
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmZn PrZn

Computed at

2025-01-07 06:35:30

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: agm065962011).

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 agm065962011
data_agm065962011
_cell_length_a     9.03258
_cell_length_b     9.03258
_cell_length_c     9.03258
_cell_angle_alpha  146.54628
_cell_angle_beta   131.97563
_cell_angle_gamma  59.79165
_cell_volume       299.29970
_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
  Pr1 Pr 0.33164 0.33164 0.00000 1.00000
  Pr2 Pr 0.16598 0.66598 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.83402 0.33402 0.50000 1.00000
  Pr5 Pr 0.66836 0.66836 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.90184 0.16089 0.74096 1.00000
  Zn2 Zn 0.41993 0.16089 0.25904 1.00000
  Zn3 Zn 0.73240 0.50000 0.23240 1.00000
  Zn4 Zn 0.26760 0.50000 0.76760 1.00000
  Zn5 Zn 0.58007 0.83911 0.74096 1.00000
  Zn6 Zn 0.09816 0.83911 0.25904 1.00000
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