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La3Mn(HgPt3)2

Alexandria ALEX

Alex-ID: agm012425004 · Space group: P-3m1 (#164)

Basic Information

Formula
La3Mn(HgPt3)2
Alex-ID
agm012425004
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
257.39
ų
Cell a
5.7552
Å
Cell b
5.7552
Å
Cell c
8.9730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mn(HgPt3)2
La
3.00 · 25.0%
Mn
1.00 · 8.3%
Hg
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.7874
eV/atom
Corrected total energy
-70.6503
eV
Raw total energy
-70.6503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.5698
Total magnetisation
3.8631
μB

Additional Information

Prototype ID

AB2C3D6_27_spg164

Decomposition

La3HgPt8 Mn2Pt LaHgPt

Computed at

2024-05-30 02:31:38.375633

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: agm012425004).

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 agm012425004
data_agm012425004
_cell_length_a     5.75521
_cell_length_b     5.75521
_cell_length_c     8.97296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       257.38856
_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
  La1 La 0.33333 0.66667 0.60719 1.00000
  La2 La 0.66667 0.33333 0.39281 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.00673 1.00000
  Hg2 Hg 0.33333 0.66667 0.99327 1.00000
  Pt1 Pt 0.65541 0.82771 0.28360 1.00000
  Pt2 Pt 0.17229 0.34459 0.28360 1.00000
  Pt3 Pt 0.17229 0.82771 0.28360 1.00000
  Pt4 Pt 0.82771 0.65541 0.71640 1.00000
  Pt5 Pt 0.34459 0.17229 0.71640 1.00000
  Pt6 Pt 0.82771 0.17229 0.71640 1.00000
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