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HEAS Data Platform · Materials Science Database

Pm2Er6Ni

Alexandria ALEX

Alex-ID: agm003489693 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pm2Er6Ni
Alex-ID
agm003489693
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
279.28
ų
Cell a
3.5689
Å
Cell b
9.2051
Å
Cell c
9.6670
Å
α angle
118.43
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er6Ni
Pm
2.00 · 22.2%
Er
6.00 · 66.7%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
0.1122
eV/atom
Corrected total energy
-41.6527
eV
Raw total energy
-41.6527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
10.4465
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_672_spg65

Decomposition

PmEr2 Er3Ni Pm

Computed at

2022-03-10 08:27:43.981364

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: agm003489693).

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 agm003489693
data_agm003489693
_cell_length_a     3.56893
_cell_length_b     9.20513
_cell_length_c     9.66703
_cell_angle_alpha  118.43162
_cell_angle_beta   90.02366
_cell_angle_gamma  90.00000
_cell_volume       279.28027
_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 0.49964 0.66850 0.33700 1.00000
  Pm2 Pm 0.50036 0.33150 0.66300 1.00000
  Er1 Er 0.00027 0.33272 0.33102 1.00000
  Er2 Er 0.99973 0.00170 0.66898 1.00000
  Er3 Er 0.99973 0.66728 0.66898 1.00000
  Er4 Er 0.50000 0.21322 0.00000 1.00000
  Er5 Er 0.00027 0.99830 0.33102 1.00000
  Er6 Er 0.50000 0.78678 1.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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