HfFe2

传统材料 TRA

MP-ID: mp-956096 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfFe2

MP-ID

mp-956096

Elements

Sites

Density

11.1103

g/cm³

Volume

173.48

Å³

Cell a

4.9758

Cell b

4.9757

Cell c

8.0908

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
20.61	4.3092	17.5	(1,0,-1,0)
20.61	4.3092	17.5	(0,1,-1,0)
20.61	4.3091	17.5	(1,-1,0,0)
21.97	4.0454	35.2	(0,0,0,2)
23.39	3.8034	12.9	(1,0,-1,1)
23.39	3.8034	6.5	(0,1,-1,1)
23.39	3.8034	6.5	(0,1,-1,-1)
23.39	3.8033	6.5	(1,-1,0,-1)
23.39	3.8033	6.5	(1,-1,0,1)
30.30	2.9494	16.7	(1,0,-1,2)
30.30	2.9494	8.4	(0,1,-1,2)
30.30	2.9494	8.4	(0,1,-1,-2)
30.30	2.9494	8.4	(1,-1,0,-2)
30.30	2.9494	8.4	(1,-1,0,2)
36.10	2.4879	72.2	(1,1,-2,0)
36.10	2.4879	72.2	(2,-1,-1,0)
36.10	2.4879	72.1	(1,-2,1,0)
39.41	2.2861	100.0	(1,0,-1,3)
39.41	2.2861	50.0	(0,1,-1,3)
39.42	2.2861	50.0	(0,1,-1,-3)
39.42	2.2861	50.0	(1,-1,0,-3)
39.42	2.2861	50.0	(1,-1,0,3)
41.93	2.1546	16.3	(2,0,-2,0)
41.93	2.1546	16.2	(0,2,-2,0)

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Energy Properties

Formation Energy/atom

-0.33308

eV/atom

Energy/atom

-9.29883

eV/atom

Energy above Hull

0.0130

eV/atom

Uncorrected Energy

-24.9056

eV/atom

Volume/atom

14.46

Å³

c/a Ratio

1.6260

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.7400

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.084970

μB/Å³

Elastic Properties

K_VRH

170.582

GPa

G_VRH

76.603

GPa

Young's Modulus E

199.888

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.227

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.105

Lame λ

119.513

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.904

Family

Fe-rich Alloy

Matrix Element

Fe · 0.667

Related Tasks

Related computation task IDs (5)

aaadndeg aaadrddz aaaelbfz aaaeucbz aaafcseb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-956096

Reference Citation

The crystal structure and related material properties of HfFe2 were obtained from the Materials Project database (MP-ID: mp-956096, 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_HfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97582175
_cell_length_b   4.97574035
_cell_length_c   8.09082814
_cell_angle_alpha   89.99994344
_cell_angle_beta   90.00001857
_cell_angle_gamma   119.99885949
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2
_chemical_formula_sum   'Hf4 Fe8'
_cell_volume   173.48068299
_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  0.66673442  0.33335173  0.93889093  1.0
  Hf  Hf1  1  0.33334163  0.66664797  0.06109532  1.0
  Hf  Hf2  1  0.33326584  0.66664664  0.43887945  1.0
  Hf  Hf3  1  0.66665483  0.33334927  0.56112508  1.0
  Fe  Fe4  1  0.16797867  0.83229187  0.74999671  1.0
  Fe  Fe5  1  0.83202846  0.16770316  0.25000044  1.0
  Fe  Fe6  1  0.66453453  0.83229632  0.75000447  1.0
  Fe  Fe7  1  0.33545326  0.16769765  0.25000267  1.0
  Fe  Fe8  1  0.16797824  0.33575643  0.74999830  1.0
  Fe  Fe9  1  0.83202679  0.66425656  0.25000276  1.0
  Fe  Fe10  1  0.00003042  0.00000155  0.99999062  1.0
  Fe  Fe11  1  0.99997190  -0.00000015  0.50001427  1.0

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