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Pm2Nd(SmEr)2

Alexandria ALEX

Alex-ID: agm022692573 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm2Nd(SmEr)2
Alex-ID
agm022692573
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.78
ų
Cell a
6.2094
Å
Cell b
6.2094
Å
Cell c
10.8611
Å
α angle
84.49
°
β angle
95.51
°
γ angle
146.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd(SmEr)2
Pm
2.00 · 28.6%
Nd
1.00 · 14.3%
Sm
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-32.7001
eV
Raw total energy
-32.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_44_spg12

Decomposition

PmSm2 PmNd3Sm4 Pm2SmEr6 Pm2Nd

Computed at

2025-06-26 01:53:36

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: agm022692573).

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 agm022692573
data_agm022692573
_cell_length_a     6.20935
_cell_length_b     6.20935
_cell_length_c     10.86108
_cell_angle_alpha  84.49438
_cell_angle_beta   95.50562
_cell_angle_gamma  146.19997
_cell_volume       231.78072
_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 0.42789 0.57211 0.71569 1.00000
  Pm2 Pm 0.57211 0.42789 0.28431 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.85717 0.14283 0.42688 1.00000
  Sm2 Sm 0.14283 0.85717 0.57312 1.00000
  Er1 Er 0.28579 0.71421 0.14061 1.00000
  Er2 Er 0.71421 0.28579 0.85939 1.00000
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