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Mn4(HPt)3

Alexandria ALEX

Alex-ID: agm006359558 · Space group: P2/m (#10)

Basic Information

Formula
Mn4(HPt)3
Alex-ID
agm006359558
Elements
3
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
124.81
ų
Cell a
4.3887
Å
Cell b
5.4483
Å
Cell c
5.4578
Å
α angle
106.98
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4(HPt)3
Mn
4.00 · 40.0%
H
3.00 · 30.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.0935
eV/atom
Corrected total energy
-65.5967
eV
Raw total energy
-65.5967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
2.6001
Total magnetisation
17.1965
μB

Additional Information

Prototype ID

A3B3C4_37_spg3

Decomposition

H10Pt MnH2 MnPt

Computed at

2024-02-26 11:18:38

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: agm006359558).

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 agm006359558
data_agm006359558
_cell_length_a     4.38870
_cell_length_b     5.44827
_cell_length_c     5.45782
_cell_angle_alpha  106.98014
_cell_angle_beta   90.01163
_cell_angle_gamma  90.00840
_cell_volume       124.81172
_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
  Mn1 Mn 0.99518 0.50028 0.49952 1.00000
  Mn2 Mn 0.49542 0.26807 0.78008 1.00000
  Mn3 Mn 0.49541 0.76809 0.27994 1.00000
  Mn4 Mn 0.99560 0.03583 0.05974 1.00000
  H1 H 0.49545 0.01898 0.05394 1.00000
  H2 H 0.49508 0.51718 0.50566 1.00000
  H3 H 0.99511 0.76834 0.27955 1.00000
  Pt1 Pt 0.99531 0.03402 0.56361 1.00000
  Pt2 Pt 0.99548 0.50222 0.99584 1.00000
  Pt3 Pt 0.49536 0.76804 0.77982 1.00000
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