HfMn2

传统材料 TRA

MP-ID: mp-11449 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfMn2

MP-ID

mp-11449

Elements

Sites

Density

11.2535

g/cm³

Volume

170.20

Å³

Cell a

4.8813

Cell b

4.8806

Cell c

8.2500

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
21.02	4.2272	18.3	(1,-1,0,0)
21.02	4.2271	18.3	(1,0,-1,0)
21.02	4.2265	18.3	(0,1,-1,0)
21.54	4.1250	28.1	(0,0,0,2)
23.65	3.7621	15.7	(1,-1,0,1)
23.65	3.7620	7.8	(1,0,-1,1)
23.65	3.7620	7.8	(1,0,-1,-1)
23.65	3.7616	7.8	(0,1,-1,1)
23.65	3.7616	7.8	(0,1,-1,-1)
30.27	2.9523	12.1	(1,-1,0,2)
30.27	2.9523	6.1	(1,0,-1,2)
30.27	2.9522	6.1	(1,0,-1,-2)
30.28	2.9520	6.0	(0,1,-1,2)
30.28	2.9520	6.0	(0,1,-1,-2)
36.83	2.4407	62.8	(2,-1,-1,0)
36.83	2.4403	62.8	(1,-2,1,0)
36.83	2.4402	62.8	(1,1,-2,0)
39.08	2.3051	100.0	(1,-1,0,3)
39.08	2.3051	50.0	(1,0,-1,3)
39.08	2.3051	50.0	(1,0,-1,-3)
39.08	2.3050	50.0	(0,1,-1,3)
39.08	2.3050	50.0	(0,1,-1,-3)
42.78	2.1136	13.8	(2,-2,0,0)
42.78	2.1135	13.8	(2,0,-2,0)

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Energy Properties

Formation Energy/atom

-0.13000

eV/atom

Energy/atom

-24.96936

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9694

eV/atom

Volume/atom

14.18

Å³

c/a Ratio

1.6901

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.2317

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.048360

μB/Å³

Elastic Properties

K_VRH

357.683

GPa

G_VRH

12.124

GPa

Young's Modulus E

35.966

GPa

Poisson Ratio ν

0.483

Pugh Ratio K/G

29.502

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-32,932,418,971.624

Lame λ

349.600

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.868

Family

Binary Alloy

Matrix Element

Mn · 0.667

Related Tasks

Related computation task IDs (5)

aaadmxwo aaadspqf aaaeijkl aaaetxbg aaafinin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11449

Reference Citation

The crystal structure and related material properties of HfMn2 were obtained from the Materials Project database (MP-ID: mp-11449, 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

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Raw CIF Data

# generated using pymatgen
data_HfMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88131737
_cell_length_b   4.88059039
_cell_length_c   8.25000619
_cell_angle_alpha   89.99997586
_cell_angle_beta   89.99997319
_cell_angle_gamma   120.00629045
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2
_chemical_formula_sum   'Hf4 Mn8'
_cell_volume   170.20283109
_cell_formula_units_Z   4
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  0.33332590  0.66665258  0.43347510  1.0
  Hf  Hf1  1  0.66667090  0.33334515  0.93346923  1.0
  Hf  Hf2  1  0.66667097  0.33334524  0.56652928  1.0
  Hf  Hf3  1  0.33332597  0.66665264  0.06652550  1.0
  Mn  Mn4  1  0.17075213  0.34150085  0.75000427  1.0
  Mn  Mn5  1  0.82923973  0.17078575  0.24999620  1.0
  Mn  Mn6  1  0.34155062  0.17079047  0.24999576  1.0
  Mn  Mn7  1  0.65851211  0.82924306  0.75000454  1.0
  Mn  Mn8  1  0.00000232  0.00000287  0.00003461  1.0
  Mn  Mn9  1  0.00000234  0.00000288  0.49996482  1.0
  Mn  Mn10  1  0.82921468  0.65843368  0.24999615  1.0
  Mn  Mn11  1  0.17073233  0.82924483  0.75000455  1.0

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