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Pr14SmHg

Alexandria ALEX

Alex-ID: agm005805346 · Space group: Amm2 (#38)

Basic Information

Formula
Pr14SmHg
Alex-ID
agm005805346
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
555.24
ų
Cell a
7.2959
Å
Cell b
7.2959
Å
Cell c
10.4312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr14SmHg
Pr
14.00 · 87.5%
Sm
1.00 · 6.3%
Hg
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.0226
eV/atom
Corrected total energy
-72.4218
eV
Raw total energy
-72.4218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Sm2Hg Pr2Hg Pr

Computed at

2023-07-19 02:15:29.340459

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: agm005805346).

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 agm005805346
data_agm005805346
_cell_length_a     7.29586
_cell_length_b     7.29586
_cell_length_c     10.43115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.08520
_cell_volume       555.24499
_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
  Pr1 Pr 0.37308 0.62692 0.50000 1.00000
  Pr2 Pr 0.88163 0.11837 0.50000 1.00000
  Pr3 Pr 0.84318 0.61162 0.00000 1.00000
  Pr4 Pr 0.88595 0.63388 0.50000 1.00000
  Pr5 Pr 0.38838 0.15682 0.00000 1.00000
  Pr6 Pr 0.36612 0.11405 0.50000 1.00000
  Pr7 Pr 0.62290 0.87259 0.75630 1.00000
  Pr8 Pr 0.62290 0.87259 0.24370 1.00000
  Pr9 Pr 0.12741 0.37710 0.75630 1.00000
  Pr10 Pr 0.12741 0.37710 0.24370 1.00000
  Pr11 Pr 0.13078 0.86922 0.77211 1.00000
  Pr12 Pr 0.13078 0.86922 0.22789 1.00000
  Pr13 Pr 0.62628 0.37372 0.73801 1.00000
  Pr14 Pr 0.62628 0.37372 0.26199 1.00000
  Sm1 Sm 0.87375 0.12625 0.00000 1.00000
  Hg1 Hg 0.37319 0.62681 0.00000 1.00000
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