Navigation

HEAS Data Platform · Materials Science Database

MnPHIr2

Alexandria ALEX

Alex-ID: agm007266784 · Space group: P2_1 (#4)

Basic Information

Formula
MnPHIr2
Alex-ID
agm007266784
Elements
4
Sites
10
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
121.83
ų
Cell a
6.7430
Å
Cell b
3.7485
Å
Cell c
5.1422
Å
α angle
69.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPHIr2
Mn
2.00 · 20.0%
P
2.00 · 20.0%
H
2.00 · 20.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.1937
eV/atom
Corrected total energy
-73.0195
eV
Raw total energy
-73.0195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.3226
Total magnetisation
7.3279
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

MnH2 Mn3Ir5 P2Ir H2

Computed at

2024-03-26 12:53:06.062592

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: agm007266784).

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 agm007266784
data_agm007266784
_cell_length_a     6.74303
_cell_length_b     3.74848
_cell_length_c     5.14225
_cell_angle_alpha  69.60866
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.83122
_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 0.27701 0.96396 0.07847 1.00000
  Mn2 Mn 0.77701 0.03604 0.92153 1.00000
  P1 P 0.27719 0.24135 0.53143 1.00000
  P2 P 0.77719 0.75865 0.46857 1.00000
  H1 H 0.02546 0.25977 0.98975 1.00000
  H2 H 0.52546 0.74023 0.01025 1.00000
  Ir1 Ir 0.06952 0.71482 0.70996 1.00000
  Ir2 Ir 0.99082 0.42525 0.27444 1.00000
  Ir3 Ir 0.49082 0.57475 0.72556 1.00000
  Ir4 Ir 0.56952 0.28518 0.29004 1.00000
Get direct link