Navigation

HEAS Data Platform · Materials Science Database

Pm2NdEr8

Alexandria ALEX

Alex-ID: agm005836070 · Space group: Immm (#71)

Basic Information

Formula
Pm2NdEr8
Alex-ID
agm005836070
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.39
ų
Cell a
5.4782
Å
Cell b
8.0669
Å
Cell c
9.3852
Å
α angle
115.45
°
β angle
106.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdEr8
Pm
2.00 · 18.2%
Nd
1.00 · 9.1%
Er
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
0.1143
eV/atom
Corrected total energy
-49.5197
eV
Raw total energy
-49.5197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1522_spg12

Decomposition

Pm(NdEr3)2 Pm2Er7 Pm2NdEr6

Computed at

2023-09-27 17:10:53

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: agm005836070).

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 agm005836070
data_agm005836070
_cell_length_a     5.47822
_cell_length_b     8.06692
_cell_length_c     9.38525
_cell_angle_alpha  115.45489
_cell_angle_beta   106.96885
_cell_angle_gamma  90.00001
_cell_volume       354.39100
_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 0.20008 0.70008 0.40017 1.00000
  Pm2 Pm 0.79992 0.29992 0.59983 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.63909 0.84660 0.27818 1.00000
  Er2 Er 0.36090 0.56845 0.72180 1.00000
  Er3 Er 0.16135 0.16133 0.32271 1.00000
  Er4 Er 1.00000 0.29363 1.00000 1.00000
  Er5 Er 0.83865 0.83866 0.67729 1.00000
  Er6 Er 0.63910 0.43155 0.27820 1.00000
  Er7 Er 0.36091 0.15340 0.72182 1.00000
  Er8 Er 0.00000 0.70637 0.00000 1.00000
Get direct link