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PmNdEr6

Alexandria ALEX

Alex-ID: agm020677757 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PmNdEr6
Alex-ID
agm020677757
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
501.88
ų
Cell a
7.1130
Å
Cell b
7.1130
Å
Cell c
11.4443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdEr6
Pm
2.00 · 12.5%
Nd
2.00 · 12.5%
Er
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-73.7591
eV
Raw total energy
-73.7591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
19.8507
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC6_1581_spg12

Decomposition

Pm(NdEr3)2 Pm2Er7 Nd2Er7

Computed at

2025-03-05 07:13:26

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: agm020677757).

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 agm020677757
data_agm020677757
_cell_length_a     7.11299
_cell_length_b     7.11299
_cell_length_c     11.44427
_cell_angle_alpha  89.99975
_cell_angle_beta   90.00026
_cell_angle_gamma  119.91380
_cell_volume       501.88015
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.66729 0.83334 0.24820 1.00000
  Er6 Er 0.16666 0.33271 0.24820 1.00000
  Er7 Er 0.83334 0.66729 0.75180 1.00000
  Er8 Er 0.33271 0.16666 0.75180 1.00000
  Er9 Er 0.83302 0.16698 0.75221 1.00000
  Er10 Er 0.66730 0.33270 0.24787 1.00000
  Er11 Er 0.33270 0.66730 0.75213 1.00000
  Er12 Er 0.16698 0.83302 0.24779 1.00000
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