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Ac3Pr3Hg4

Alexandria ALEX

Alex-ID: agm005689256 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ac3Pr3Hg4
Alex-ID
agm005689256
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
338.02
ų
Cell a
4.0525
Å
Cell b
9.1329
Å
Cell c
9.1329
Å
α angle
90.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr3Hg4
Ac
3.00 · 30.0%
Pr
3.00 · 30.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-31.2711
eV
Raw total energy
-31.2711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
12.9180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

AcPrHg Pr2Hg AcHg

Computed at

2023-06-29 09:21:32.406831

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: agm005689256).

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 agm005689256
data_agm005689256
_cell_length_a     4.05246
_cell_length_b     9.13293
_cell_length_c     9.13293
_cell_angle_alpha  90.06825
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.01679
_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 0.50000 0.83945 0.16055 1.00000
  Ac2 Ac 0.50000 0.33318 0.33748 1.00000
  Ac3 Ac 0.50000 0.66252 0.66682 1.00000
  Pr1 Pr 0.00000 0.49068 0.99570 1.00000
  Pr2 Pr 0.00000 0.00430 0.50932 1.00000
  Pr3 Pr 0.50000 0.16433 0.83567 1.00000
  Hg1 Hg 0.00000 0.63337 0.36663 1.00000
  Hg2 Hg 0.00000 0.35837 0.64163 1.00000
  Hg3 Hg 0.00000 0.87661 0.86279 1.00000
  Hg4 Hg 0.00000 0.13721 0.12339 1.00000
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