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Nd2Sm2P3

Alexandria ALEX

Alex-ID: agm010058435 · Space group: I2_13 (#199)

Basic Information

Formula
Nd2Sm2P3
Alex-ID
agm010058435
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
336.24
ų
Cell a
7.5873
Å
Cell b
7.5873
Å
Cell c
7.5873
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2P3
Nd
4.00 · 28.6%
Sm
4.00 · 28.6%
P
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.2970
eV/atom
Corrected total energy
-88.6011
eV
Raw total energy
-88.6011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3024
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_719_spg24

Decomposition

Sm6P5 Nd6P5 Nd

Computed at

2024-05-10 12:05:04.407629

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: agm010058435).

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 agm010058435
data_agm010058435
_cell_length_a     7.58733
_cell_length_b     7.58733
_cell_length_c     7.58733
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       336.23650
_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 0.00000 0.36867 1.00000
  Nd2 Nd 0.36867 0.50000 0.00000 1.00000
  Nd3 Nd 0.13133 0.13133 0.13133 1.00000
  Nd4 Nd 0.00000 0.36867 0.50000 1.00000
  Sm1 Sm 0.87080 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.87080 1.00000
  Sm3 Sm 0.62920 0.62920 0.62920 1.00000
  Sm4 Sm 0.00000 0.87080 0.50000 1.00000
  P1 P 0.37760 0.25000 0.62760 1.00000
  P2 P 0.12240 0.75000 0.87240 1.00000
  P3 P 0.87240 0.12240 0.75000 1.00000
  P4 P 0.62760 0.37760 0.25000 1.00000
  P5 P 0.75000 0.87240 0.12240 1.00000
  P6 P 0.25000 0.62760 0.37760 1.00000
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