HfMn28

传统材料 TRA

MP-ID: mp-3296197 · Space group: I-43m (#217)

Materials Project API

Basic Information

Formula

HfMn28

MP-ID

mp-3296197

Elements

Sites

Density

7.3717

g/cm³

Volume

386.71

Å³

Cell a

7.9494

Cell b

7.9494

Cell c

7.9494

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.64	6.4907	9.5	(1,0,-1)
19.34	4.5896	2.3	(1,1,-1)
23.74	3.7474	1.8	(2,-1,-1)
23.74	3.7474	5.5	(2,0,-1)
30.80	2.9027	6.2	(2,1,-2)
36.63	2.4533	13.0	(3,-1,-2)
39.26	2.2948	2.7	(2,-2,2)
39.26	2.2948	1.4	(2,2,-2)
41.75	2.1636	28.8	(3,-3,0)
41.75	2.1636	100.0	(3,0,-3)
44.12	2.0525	1.9	(3,1,-3)
44.12	2.0525	1.4	(1,3,-3)
46.40	1.9570	27.6	(4,-1,-2)
48.59	1.8737	15.7	(4,-2,-2)
50.71	1.8002	7.5	(4,0,-3)
50.71	1.8002	2.0	(2,3,-3)
54.78	1.6759	2.3	(4,-2,-3)
54.78	1.6759	2.7	(4,1,-2)
60.52	1.5299	2.3	(5,-1,-3)
62.36	1.4891	4.7	(5,-2,-3)
65.95	1.4164	1.3	(5,-1,-4)
67.71	1.3838	3.7	(5,-3,-3)
71.16	1.3249	4.5	(6,-2,-2)
71.16	1.3249	1.5	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.33956

eV/atom

Energy/atom

-15.39440

eV/atom

Energy above Hull

0.3530

eV/atom

Uncorrected Energy

-15.3944

eV/atom

Volume/atom

13.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

96.4984

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.249540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.966

Element Family

N/A

Solute Fraction

0.034

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

Binary Alloy

Matrix Element

Mn · 0.966

Related Tasks

Related computation task IDs (1)

aaahfoav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296197

Reference Citation

The crystal structure and related material properties of HfMn28 were obtained from the Materials Project database (MP-ID: mp-3296197, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HfMn28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94943866
_cell_length_b   7.94943849
_cell_length_c   7.94943847
_cell_angle_alpha   109.47122059
_cell_angle_beta   109.47122017
_cell_angle_gamma   109.47122566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn28
_chemical_formula_sum   'Hf1 Mn28'
_cell_volume   386.71182561
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.63664162  0.00000000  0.00000000  1.0
  Mn  Mn2  1  0.00000000  0.63664162  0.00000000  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.63664162  1.0
  Mn  Mn4  1  0.36335838  0.36335838  0.36335838  1.0
  Mn  Mn5  1  0.39984702  0.68302397  1.00000000  1.0
  Mn  Mn6  1  0.71682305  0.31697603  0.31697603  1.0
  Mn  Mn7  1  0.39984702  1.00000000  0.68302397  1.0
  Mn  Mn8  1  0.68302397  0.39984702  1.00000000  1.0
  Mn  Mn9  1  1.00000000  0.39984702  0.68302397  1.0
  Mn  Mn10  1  0.31697603  0.71682305  0.31697603  1.0
  Mn  Mn11  1  0.31697603  0.31697603  0.71682305  1.0
  Mn  Mn12  1  1.00000000  0.68302397  0.39984702  1.0
  Mn  Mn13  1  0.68302397  1.00000000  0.39984702  1.0
  Mn  Mn14  1  0.60015298  0.60015298  0.28317695  1.0
  Mn  Mn15  1  0.28317695  0.60015298  0.60015298  1.0
  Mn  Mn16  1  0.60015298  0.28317695  0.60015298  1.0
  Mn  Mn17  1  0.37961780  0.19289326  0.00000000  1.0
  Mn  Mn18  1  0.18672454  0.80710674  0.80710674  1.0
  Mn  Mn19  1  0.37961780  0.00000000  0.19289326  1.0
  Mn  Mn20  1  0.19289326  0.37961780  0.00000000  1.0
  Mn  Mn21  1  0.00000000  0.37961780  0.19289326  1.0
  Mn  Mn22  1  0.80710674  0.18672454  0.80710674  1.0
  Mn  Mn23  1  0.80710674  0.80710674  0.18672454  1.0
  Mn  Mn24  1  0.00000000  0.19289326  0.37961780  1.0
  Mn  Mn25  1  0.19289326  0.00000000  0.37961780  1.0
  Mn  Mn26  1  0.62038220  0.62038220  0.81327546  1.0
  Mn  Mn27  1  0.81327546  0.62038220  0.62038220  1.0
  Mn  Mn28  1  0.62038220  0.81327546  0.62038220  1.0

Get direct link