Hf2(Mn7P2)3

Alexandria ALEX

Alex-ID: agm008059482 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Hf2(Mn7P2)3

Alex-ID

agm008059482

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

352.03

Å³

Cell a

7.9256

Cell b

7.9256

Cell c

7.9256

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf2(Mn7P2)3

2.00 · 6.9%

21.00 · 72.4%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.1406

eV/atom

Formation energy

-0.3044

eV/atom

Corrected total energy

-253.7549

Raw total energy

-253.7549

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

25.7746

Total magnetisation

23.2114

μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

Mn3P Hf(Mn2P)2 Mn

Computed at

2024-06-24 11:28:12.164016

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: agm008059482).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008059482
data_agm008059482
_cell_length_a     7.92561
_cell_length_b     7.92561
_cell_length_c     7.92561
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       352.03237
_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
  Hf1 Hf 0.25000 0.25000 0.25000 1.00000
  Hf2 Hf 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.85089 0.38304 0.38304 1.00000
  Mn3 Mn 0.38304 0.38304 0.85089 1.00000
  Mn4 Mn 0.38304 0.38304 0.38304 1.00000
  Mn5 Mn 0.38304 0.85089 0.38304 1.00000
  Mn6 Mn 0.14911 0.61696 0.61696 1.00000
  Mn7 Mn 0.61696 0.61696 0.14911 1.00000
  Mn8 Mn 0.61696 0.61696 0.61696 1.00000
  Mn9 Mn 0.61696 0.14911 0.61696 1.00000
  Mn10 Mn 0.64399 0.35601 0.00000 1.00000
  Mn11 Mn 0.64399 0.00000 0.00000 1.00000
  Mn12 Mn 0.64399 0.00000 0.35601 1.00000
  Mn13 Mn 0.00000 0.00000 0.64399 1.00000
  Mn14 Mn 0.00000 0.35601 0.64399 1.00000
  Mn15 Mn 0.35601 0.00000 0.64399 1.00000
  Mn16 Mn 0.00000 0.00000 0.35601 1.00000
  Mn17 Mn 0.35601 0.00000 0.00000 1.00000
  Mn18 Mn 0.00000 0.35601 0.00000 1.00000
  Mn19 Mn 0.35601 0.64399 0.00000 1.00000
  Mn20 Mn 0.00000 0.64399 0.35601 1.00000
  Mn21 Mn 0.00000 0.64399 0.00000 1.00000
  P1 P 0.73548 0.73548 0.26452 1.00000
  P2 P 0.73548 0.26452 0.26452 1.00000
  P3 P 0.73548 0.26452 0.73548 1.00000
  P4 P 0.26452 0.26452 0.73548 1.00000
  P5 P 0.26452 0.73548 0.73548 1.00000
  P6 P 0.26452 0.73548 0.26452 1.00000

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