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Pm2Ni3Sn5

Alexandria ALEX

Alex-ID: agm005587604 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2Ni3Sn5
Alex-ID
agm005587604
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
421.31
ų
Cell a
4.4164
Å
Cell b
7.2421
Å
Cell c
13.3566
Å
α angle
90.00
°
β angle
99.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ni3Sn5
Pm
4.00 · 20.0%
Ni
6.00 · 30.0%
Sn
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.4981
eV/atom
Corrected total energy
-103.6971
eV
Raw total energy
-103.6971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0527
eV
DOS at Fermi level
6.4472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_16_spg36

Decomposition

PmNiSn3 PmNiSn2 Ni6Sn5

Computed at

2023-06-25 00:39:22.170835

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: agm005587604).

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 agm005587604
data_agm005587604
_cell_length_a     4.41636
_cell_length_b     7.24206
_cell_length_c     13.35662
_cell_angle_alpha  90.00000
_cell_angle_beta   99.51611
_cell_angle_gamma  90.00000
_cell_volume       421.31362
_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 0.47411 0.75017 0.94821 1.00000
  Pm2 Pm 0.17259 0.74351 0.34519 1.00000
  Pm3 Pm 0.82741 0.24351 0.65481 1.00000
  Pm4 Pm 0.52589 0.25017 0.05179 1.00000
  Ni1 Ni 0.77803 0.72352 0.55606 1.00000
  Ni2 Ni 0.60611 0.50889 0.21222 1.00000
  Ni3 Ni 0.04991 0.96934 0.09981 1.00000
  Ni4 Ni 0.22197 0.22352 0.44394 1.00000
  Ni5 Ni 0.95009 0.46934 0.90019 1.00000
  Ni6 Ni 0.39389 0.00889 0.78778 1.00000
  Sn1 Sn 0.40692 0.37485 0.81383 1.00000
  Sn2 Sn 0.28643 0.52118 0.57285 1.00000
  Sn3 Sn 0.71357 0.02118 0.42715 1.00000
  Sn4 Sn 0.12125 0.24750 0.24249 1.00000
  Sn5 Sn 0.29718 0.93995 0.59435 1.00000
  Sn6 Sn 0.95095 0.08590 0.90190 1.00000
  Sn7 Sn 0.70282 0.43995 0.40565 1.00000
  Sn8 Sn 0.87875 0.74750 0.75751 1.00000
  Sn9 Sn 0.04905 0.58590 0.09810 1.00000
  Sn10 Sn 0.59308 0.87485 0.18617 1.00000
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