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AcPr2(SmHg)2

Alexandria ALEX

Alex-ID: agm024507548 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcPr2(SmHg)2
Alex-ID
agm024507548
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.38
ų
Cell a
6.9348
Å
Cell b
6.9348
Å
Cell c
8.9487
Å
α angle
81.16
°
β angle
98.84
°
γ angle
147.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr2(SmHg)2
Ac
1.00 · 14.3%
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.2428
eV/atom
Corrected total energy
-25.5451
eV
Raw total energy
-25.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9755
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

AcPrHg Sm2Hg Pr

Computed at

2025-05-08 07:14:19

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: agm024507548).

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 agm024507548
data_agm024507548
_cell_length_a     6.93475
_cell_length_b     6.93475
_cell_length_c     8.94869
_cell_angle_alpha  81.16266
_cell_angle_beta   98.83734
_cell_angle_gamma  147.31873
_cell_volume       229.37639
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.86945 0.13055 0.56361 1.00000
  Pr2 Pr 0.13055 0.86945 0.43639 1.00000
  Sm1 Sm 0.25328 0.74672 0.83518 1.00000
  Sm2 Sm 0.74672 0.25328 0.16482 1.00000
  Hg1 Hg 0.43402 0.56598 0.28594 1.00000
  Hg2 Hg 0.56598 0.43402 0.71406 1.00000
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