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Pm2Zn3Ge2

Alexandria ALEX

Alex-ID: agm003306641 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2Zn3Ge2
Alex-ID
agm003306641
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
157.58
ų
Cell a
4.1442
Å
Cell b
3.8854
Å
Cell c
9.9771
Å
α angle
101.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn3Ge2
Pm
2.00 · 28.6%
Zn
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2654
eV/atom
Formation energy
-0.3410
eV/atom
Corrected total energy
-24.9576
eV
Raw total energy
-24.9576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
3.1877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_164_spg65

Decomposition

PmZn3Ge PmZnGe

Computed at

2022-02-04 01:27:23.374843

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: agm003306641).

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 agm003306641
data_agm003306641
_cell_length_a     4.14423
_cell_length_b     3.88544
_cell_length_c     9.97710
_cell_angle_alpha  101.22823
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.57772
_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
  Pm1 Pm 0.00000 0.83781 0.67561 1.00000
  Pm2 Pm 0.00000 0.16219 0.32439 1.00000
  Zn1 Zn 0.50000 0.56440 0.12879 1.00000
  Zn2 Zn 0.50000 0.43560 0.87121 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.70742 0.41484 1.00000
  Ge2 Ge 0.50000 0.29258 0.58516 1.00000
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