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PmSm(YIn)2

Alexandria ALEX

Alex-ID: agm045259175 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
PmSm(YIn)2
Alex-ID
agm045259175
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
355.15
ų
Cell a
5.2469
Å
Cell b
6.7917
Å
Cell c
9.9663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm(YIn)2
Pm
2.00 · 16.7%
Sm
2.00 · 16.7%
Y
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.3631
eV/atom
Corrected total energy
-60.2361
eV
Raw total energy
-60.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
11.8744
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Sm3YIn2 SmY3In2 Pm5In3 Pm5SmIn2

Computed at

2024-10-09 15:22:46.428685

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: agm045259175).

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 agm045259175
data_agm045259175
_cell_length_a     5.24689
_cell_length_b     6.79169
_cell_length_c     9.96628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.15089
_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 0.00000 0.97211 0.96180 1.00000
  Pm2 Pm 0.00000 0.47211 0.03820 1.00000
  Sm1 Sm 0.50000 0.19504 0.18183 1.00000
  Sm2 Sm 0.50000 0.69504 0.81817 1.00000
  Y1 Y 0.50000 0.04249 0.53888 1.00000
  Y2 Y 0.00000 0.32080 0.67834 1.00000
  Y3 Y 0.50000 0.54249 0.46112 1.00000
  Y4 Y 0.00000 0.82080 0.32166 1.00000
  In1 In 0.00000 0.29581 0.36243 1.00000
  In2 In 0.50000 0.21935 0.85209 1.00000
  In3 In 0.00000 0.79581 0.63757 1.00000
  In4 In 0.50000 0.71935 0.14791 1.00000
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