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PmNdSmY3

Alexandria ALEX

Alex-ID: agm056830794 · Space group: P2_1/m (#11)

Basic Information

Formula
PmNdSmY3
Alex-ID
agm056830794
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
401.05
ų
Cell a
9.6841
Å
Cell b
3.6436
Å
Cell c
12.1220
Å
α angle
90.00
°
β angle
110.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdSmY3
Pm
2.00 · 16.7%
Nd
2.00 · 16.7%
Sm
2.00 · 16.7%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-67.2752
eV
Raw total energy
-67.2752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.5049
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_212_spg11

Decomposition

Pm(NdY3)2 Pm3NdY4 NdSm5 Sm2Y

Computed at

2025-01-17 01:51:43

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: agm056830794).

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 agm056830794
data_agm056830794
_cell_length_a     9.68406
_cell_length_b     3.64360
_cell_length_c     12.12196
_cell_angle_alpha  90.00000
_cell_angle_beta   110.34041
_cell_angle_gamma  90.00000
_cell_volume       401.05020
_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 0.87185 0.25000 0.87415 1.00000
  Pm2 Pm 0.12815 0.75000 0.12585 1.00000
  Nd1 Nd 0.18148 0.75000 0.84643 1.00000
  Nd2 Nd 0.81852 0.25000 0.15357 1.00000
  Sm1 Sm 0.37488 0.25000 0.37626 1.00000
  Sm2 Sm 0.62512 0.75000 0.62374 1.00000
  Y1 Y 0.43389 0.25000 0.09848 1.00000
  Y2 Y 0.06864 0.75000 0.40455 1.00000
  Y3 Y 0.67964 0.75000 0.34800 1.00000
  Y4 Y 0.56611 0.75000 0.90152 1.00000
  Y5 Y 0.32036 0.25000 0.65200 1.00000
  Y6 Y 0.93136 0.25000 0.59545 1.00000
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