Navigation

HEAS Data Platform · Materials Science Database

Pm2Nd5Er4

Alexandria ALEX

Alex-ID: agm005648175 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd5Er4
Alex-ID
agm005648175
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.07
ų
Cell a
3.5907
Å
Cell b
12.2020
Å
Cell c
9.2144
Å
α angle
106.95
°
β angle
101.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd5Er4
Pm
2.00 · 18.2%
Nd
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
0.1438
eV/atom
Corrected total energy
-50.0329
eV
Raw total energy
-50.0329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7758
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_708_spg12

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2023-06-24 07:57:03.937627

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: agm005648175).

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 agm005648175
data_agm005648175
_cell_length_a     3.59071
_cell_length_b     12.20198
_cell_length_c     9.21437
_cell_angle_alpha  106.95446
_cell_angle_beta   101.23553
_cell_angle_gamma  89.99996
_cell_volume       378.07363
_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 0.67630 0.29055 0.35259 1.00000
  Pm2 Pm 0.32370 0.70945 0.64741 1.00000
  Nd1 Nd 0.88685 0.48356 0.77370 1.00000
  Nd2 Nd 0.11315 0.51644 0.22630 1.00000
  Nd3 Nd 0.83394 0.98806 0.66788 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.16606 0.01194 0.33212 1.00000
  Er1 Er 0.33016 0.23210 0.66032 1.00000
  Er2 Er 0.00427 0.75221 0.00854 1.00000
  Er3 Er 0.66984 0.76790 0.33968 1.00000
  Er4 Er 0.99573 0.24779 0.99146 1.00000
Get direct link