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Sm2ZrP3

Alexandria ALEX

Alex-ID: agm005691340 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2ZrP3
Alex-ID
agm005691340
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.82
ų
Cell a
3.9906
Å
Cell b
3.9906
Å
Cell c
8.8646
Å
α angle
103.01
°
β angle
103.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ZrP3
Sm
2.00 · 33.3%
Zr
1.00 · 16.7%
P
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-1.4394
eV/atom
Corrected total energy
-42.8613
eV
Raw total energy
-42.8613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

ZrP SmP

Computed at

2023-08-24 08:34:11.264688

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: agm005691340).

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 agm005691340
data_agm005691340
_cell_length_a     3.99056
_cell_length_b     3.99057
_cell_length_c     8.86461
_cell_angle_alpha  103.00836
_cell_angle_beta   103.00831
_cell_angle_gamma  89.99810
_cell_volume       133.82239
_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
  Sm1 Sm 0.10050 0.10180 0.20639 1.00000
  Sm2 Sm 0.76807 0.76938 0.54153 1.00000
  Zr1 Zr 0.43409 0.43585 0.87396 1.00000
  P1 P 0.93410 0.93590 0.87396 1.00000
  P2 P 0.27454 0.27585 0.55445 1.00000
  P3 P 0.59405 0.59534 0.19346 1.00000
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