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Pm2Nd7Er4

Alexandria ALEX

Alex-ID: agm005641055 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Nd7Er4
Alex-ID
agm005641055
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.82
ų
Cell a
9.5917
Å
Cell b
14.9310
Å
Cell c
6.2594
Å
α angle
82.20
°
β angle
96.05
°
γ angle
150.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd7Er4
Pm
2.00 · 15.4%
Nd
7.00 · 53.8%
Er
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-60.9319
eV
Raw total energy
-60.9319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_85_spg2

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2023-06-16 19:01:01.606267

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: agm005641055).

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 agm005641055
data_agm005641055
_cell_length_a     9.59175
_cell_length_b     14.93098
_cell_length_c     6.25943
_cell_angle_alpha  82.20096
_cell_angle_beta   96.05005
_cell_angle_gamma  150.52813
_cell_volume       436.81543
_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 0.69173 0.30778 0.84470 1.00000
  Pm2 Pm 0.30827 0.69222 0.15530 1.00000
  Nd1 Nd 0.23061 0.76859 0.61297 1.00000
  Nd2 Nd 0.76939 0.23141 0.38703 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.84790 0.15431 0.92534 1.00000
  Nd5 Nd 0.15210 0.84569 0.07466 1.00000
  Nd6 Nd 0.46216 0.53875 0.23213 1.00000
  Nd7 Nd 0.53784 0.46125 0.76787 1.00000
  Er1 Er 0.07618 0.92485 0.53749 1.00000
  Er2 Er 0.92382 0.07515 0.46251 1.00000
  Er3 Er 0.61056 0.38182 0.30719 1.00000
  Er4 Er 0.38944 0.61818 0.69281 1.00000
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