Hf2Fe3Si4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293112 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Hf2Fe3Si4

MP-ID

mp-3293112

Elements

Sites

Density

8.9005

g/cm³

Volume

475.27

Å³

Cell a

9.6010

Cell b

9.6010

Cell c

12.7890

α Angle

53.19

β Angle

53.19

γ Angle

30.98

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
17.71	5.0083	12.9	(0,0,2)
18.35	4.8345	1.9	(1,0,0)
18.65	4.7572	7.1	(1,0,1)
19.35	4.5876	100.0	(2,2,2)
22.01	4.0384	17.9	(1,0,-1)
22.01	4.0384	17.9	(0,1,-1)
22.70	3.9181	1.7	(2,1,1)
22.76	3.9067	33.2	(1,0,2)
23.43	3.7975	1.3	(2,1,2)
23.43	3.7975	1.3	(1,2,2)
24.57	3.6233	6.2	(2,2,0)
25.33	3.5164	13.2	(2,1,0)
27.22	3.2761	3.8	(1,1,-2)
27.27	3.2707	16.0	(2,1,3)
27.27	3.2707	16.0	(1,2,3)
28.19	3.1657	42.1	(1,0,-2)
29.18	3.0601	33.6	(1,0,3)
29.42	3.0363	12.7	(3,3,2)
29.63	3.0153	6.1	(1,1,4)
30.52	2.9294	20.9	(2,1,-1)
30.52	2.9294	20.9	(1,2,-1)
30.75	2.9079	8.2	(3,2,3)
30.75	2.9079	8.2	(2,3,3)
31.53	2.8377	14.4	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.55383

eV/atom

Energy/atom

-19.29139

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2914

eV/atom

Volume/atom

13.20

Å³

c/a Ratio

1.3321

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2269

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.3228

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.631%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2389

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.202

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293112

Reference Citation

The crystal structure and related material properties of Hf2Fe3Si4 were obtained from the Materials Project database (MP-ID: mp-3293112, 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…

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Raw CIF Data

# generated using pymatgen
data_Hf2Fe3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.60097808
_cell_length_b   9.60097749
_cell_length_c   12.78904171
_cell_angle_alpha   53.19021113
_cell_angle_beta   53.19021363
_cell_angle_gamma   30.97981193
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Fe3Si4
_chemical_formula_sum   'Hf8 Fe12 Si16'
_cell_volume   475.26705725
_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  0.29111720  0.56526717  0.64620204  1.0
  Hf  Hf1  1  0.43473283  0.70888280  0.85379796  1.0
  Hf  Hf2  1  0.70888280  0.43473283  0.35379796  1.0
  Hf  Hf3  1  0.56526717  0.29111720  0.14620204  1.0
  Hf  Hf4  1  0.03532849  0.29538483  0.64332358  1.0
  Hf  Hf5  1  0.70461517  0.96467151  0.85667642  1.0
  Hf  Hf6  1  0.96467151  0.70461517  0.35667642  1.0
  Hf  Hf7  1  0.29538483  0.03532849  0.14332358  1.0
  Fe  Fe8  1  0.65163803  0.82716085  0.27648492  1.0
  Fe  Fe9  1  0.17283915  0.34836197  0.22351508  1.0
  Fe  Fe10  1  0.76472974  0.48292704  0.06600300  1.0
  Fe  Fe11  1  0.82716085  0.65163803  0.77648492  1.0
  Fe  Fe12  1  0.89513506  0.14151836  0.58338552  1.0
  Fe  Fe13  1  0.85848164  0.10486494  0.91661448  1.0
  Fe  Fe14  1  0.10486494  0.85848164  0.41661448  1.0
  Fe  Fe15  1  0.14151836  0.89513506  0.08338552  1.0
  Fe  Fe16  1  0.23527026  0.51707296  0.93399700  1.0
  Fe  Fe17  1  0.48292704  0.76472974  0.56600300  1.0
  Fe  Fe18  1  0.51707296  0.23527026  0.43399700  1.0
  Fe  Fe19  1  0.34836197  0.17283915  0.72351508  1.0
  Si  Si20  1  0.88128955  0.11871045  0.25000000  1.0
  Si  Si21  1  0.11871045  0.88128955  0.75000000  1.0
  Si  Si22  1  0.38306467  0.61693533  0.25000000  1.0
  Si  Si23  1  0.61693533  0.38306467  0.75000000  1.0
  Si  Si24  1  0.96787745  0.25903478  0.89802003  1.0
  Si  Si25  1  0.74096522  0.03212255  0.60197997  1.0
  Si  Si26  1  0.03212255  0.74096522  0.10197997  1.0
  Si  Si27  1  0.25903478  0.96787745  0.39802003  1.0
  Si  Si28  1  0.56922818  0.09486308  0.06302790  1.0
  Si  Si29  1  0.90513692  0.43077182  0.43697210  1.0
  Si  Si30  1  0.43077182  0.90513692  0.93697210  1.0
  Si  Si31  1  0.09486308  0.56922818  0.56302790  1.0
  Si  Si32  1  0.39119528  0.13335874  0.39647193  1.0
  Si  Si33  1  0.86664126  0.60880472  0.10352807  1.0
  Si  Si34  1  0.60880472  0.86664126  0.60352807  1.0
  Si  Si35  1  0.13335874  0.39119528  0.89647193  1.0

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