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Mn5P7Ir9

Alexandria ALEX

Alex-ID: agm009378629 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mn5P7Ir9
Alex-ID
agm009378629
Elements
3
Sites
21
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
289.77
ų
Cell a
12.8790
Å
Cell b
12.8790
Å
Cell c
3.7550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5P7Ir9
Mn
5.00 · 23.8%
P
7.00 · 33.3%
Ir
9.00 · 42.9%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.3822
eV/atom
Corrected total energy
-171.4919
eV
Raw total energy
-171.4919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
8.9048
Total magnetisation
16.9936
μB

Additional Information

Prototype ID

A5B7C9_2_spg38

Decomposition

Mn3Ir5 Mn2P P2Ir

Computed at

2024-03-07 13:47:05.628843

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: agm009378629).

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 agm009378629
data_agm009378629
_cell_length_a     12.87896
_cell_length_b     12.87896
_cell_length_c     3.75502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.27402
_cell_volume       289.77041
_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 0.90481 0.45211 0.50000 1.00000
  Mn2 Mn 0.45211 0.90481 0.50000 1.00000
  Mn3 Mn 0.50667 0.50667 0.00000 1.00000
  Mn4 Mn 0.03484 0.20141 0.00000 1.00000
  Mn5 Mn 0.20141 0.03484 0.00000 1.00000
  P1 P 0.73792 0.03100 0.50000 1.00000
  P2 P 0.03100 0.73792 0.50000 1.00000
  P3 P 0.33344 0.47398 0.50000 1.00000
  P4 P 0.47398 0.33344 0.50000 1.00000
  P5 P 0.16743 0.59148 0.00000 1.00000
  P6 P 0.59148 0.16743 0.00000 1.00000
  P7 P 0.89605 0.89605 0.00000 1.00000
  Ir1 Ir 0.70979 0.82715 0.50000 1.00000
  Ir2 Ir 0.11922 0.43071 0.50000 1.00000
  Ir3 Ir 0.20446 0.79917 0.00000 1.00000
  Ir4 Ir 0.79917 0.20446 0.00000 1.00000
  Ir5 Ir 0.16344 0.16344 0.50000 1.00000
  Ir6 Ir 0.74953 0.47188 0.00000 1.00000
  Ir7 Ir 0.47188 0.74953 0.00000 1.00000
  Ir8 Ir 0.43071 0.11922 0.50000 1.00000
  Ir9 Ir 0.82715 0.70979 0.50000 1.00000
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