Navigation

HEAS Data Platform · Materials Science Database

Pm3ErZn2

Alexandria ALEX

Alex-ID: agm003422992 · Space group: Ibam (#72)

Basic Information

Formula
Pm3ErZn2
Alex-ID
agm003422992
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
369.03
ų
Cell a
6.9821
Å
Cell b
7.2905
Å
Cell c
8.8336
Å
α angle
114.37
°
β angle
113.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ErZn2
Pm
6.00 · 50.0%
Er
2.00 · 16.7%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2755
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-42.0791
eV
Raw total energy
-42.0791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
20.2178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Pm2Zn ErZn Pm

Computed at

2022-02-15 20:33:30.860826

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: agm003422992).

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 agm003422992
data_agm003422992
_cell_length_a     6.98212
_cell_length_b     7.29048
_cell_length_c     8.83360
_cell_angle_alpha  114.37182
_cell_angle_beta   113.27861
_cell_angle_gamma  90.00000
_cell_volume       369.02866
_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 0.50000 0.25000 0.00000 1.00000
  Pm2 Pm 0.50000 0.75000 0.00000 1.00000
  Pm3 Pm 0.77384 0.02384 0.54768 1.00000
  Pm4 Pm 0.22616 0.47616 0.45232 1.00000
  Pm5 Pm 0.22616 0.97616 0.45232 1.00000
  Pm6 Pm 0.77384 0.52384 0.54768 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.56942 0.36320 0.72640 1.00000
  Zn2 Zn 0.84302 0.13680 0.27360 1.00000
  Zn3 Zn 0.15698 0.86320 0.72640 1.00000
  Zn4 Zn 0.43058 0.63680 0.27360 1.00000
Get direct link