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YMn2H7Pt

Alexandria ALEX

Alex-ID: agm006758995 · Space group: I-4m2 (#119)

Basic Information

Formula
YMn2H7Pt
Alex-ID
agm006758995
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
99.70
ų
Cell a
7.9177
Å
Cell b
7.9177
Å
Cell c
7.9177
Å
α angle
153.35
°
β angle
153.35
°
γ angle
38.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMn2H7Pt
Y
1.00 · 9.1%
Mn
2.00 · 18.2%
H
7.00 · 63.6%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-0.1895
eV/atom
Corrected total energy
-55.6528
eV
Raw total energy
-55.6528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8587
Total magnetisation
7.1353
μB

Additional Information

Prototype ID

ABC2D7_26_spg119

Decomposition

YH3Pt MnH2

Computed at

2024-01-28 08:01:20.292969

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: agm006758995).

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 agm006758995
data_agm006758995
_cell_length_a     7.91768
_cell_length_b     7.91768
_cell_length_c     7.91768
_cell_angle_alpha  153.35058
_cell_angle_beta   153.35058
_cell_angle_gamma  38.04422
_cell_volume       99.69929
_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
  Y1 Y 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.13035 0.63035 0.50000 1.00000
  Mn2 Mn 0.36965 0.86965 0.50000 1.00000
  H1 H 0.34802 0.34802 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  H3 H 0.65198 0.65198 0.00000 1.00000
  H4 H 0.99713 0.49713 0.50000 1.00000
  H5 H 0.84306 0.84306 0.00000 1.00000
  H6 H 0.50287 0.00287 0.50000 1.00000
  H7 H 0.15694 0.15694 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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