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NdSm2(YP2)3

Alexandria ALEX

Alex-ID: agm043719085 · Space group: C2/m (#12)

Basic Information

Formula
NdSm2(YP2)3
Alex-ID
agm043719085
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.37
ų
Cell a
9.1072
Å
Cell b
9.1072
Å
Cell c
8.1420
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2(YP2)3
Nd
1.00 · 8.3%
Sm
2.00 · 16.7%
Y
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.5889
eV/atom
Corrected total energy
-85.1352
eV
Raw total energy
-85.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
1.3457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Nd3SmP4 NdSm3P4 YP

Computed at

2025-04-01 16:20:58

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: agm043719085).

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 agm043719085
data_agm043719085
_cell_length_a     9.10722
_cell_length_b     9.10722
_cell_length_c     8.14195
_cell_angle_alpha  77.06076
_cell_angle_beta   102.93924
_cell_angle_gamma  154.16942
_cell_volume       286.36881
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.16598 0.83402 0.33156 1.00000
  Sm2 Sm 0.83402 0.16598 0.66844 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83232 0.16768 0.16511 1.00000
  Y3 Y 0.16768 0.83232 0.83489 1.00000
  P1 P 0.33211 0.66789 0.41230 1.00000
  P2 P 0.33350 0.66650 0.92065 1.00000
  P3 P 0.66789 0.33211 0.58770 1.00000
  P4 P 0.00184 0.99816 0.75739 1.00000
  P5 P 0.99816 0.00184 0.24261 1.00000
  P6 P 0.66650 0.33350 0.07935 1.00000
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