Hf3Zr4Ta3Si8

高熵材料 HEA

MP-ID: mp-3293408 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Hf3Zr4Ta3Si8

MP-ID

mp-3293408

Elements

Sites

Density

8.9554

g/cm³

Volume

618.53

Å³

Cell a

6.9573

Cell b

6.9570

Cell c

12.7791

α Angle

90.00

β Angle

90.00

γ Angle

90.01

Space Group

P2_1

Point Group

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
14.50	6.1104	26.0	(1,0,1)
14.50	6.1102	24.7	(0,1,1)
18.03	4.9200	26.2	(1,-1,0)
18.03	4.9189	24.2	(1,1,0)
18.86	4.7060	7.1	(1,0,2)
18.86	4.7059	7.1	(0,1,2)
19.33	4.5915	5.9	(1,-1,1)
19.34	4.5906	6.9	(1,1,1)
22.81	3.8982	15.9	(1,-1,2)
22.82	3.8977	16.2	(1,1,2)
24.50	3.6329	2.1	(1,0,3)
24.50	3.6328	2.6	(0,1,3)
25.61	3.4787	1.6	(2,0,0)
25.61	3.4785	1.7	(0,2,0)
26.56	3.3565	9.8	(2,0,1)
26.56	3.3564	10.3	(0,2,1)
27.70	3.2204	55.9	(1,-1,3)
27.70	3.2201	54.4	(1,1,3)
27.93	3.1948	1.7	(0,0,4)
28.69	3.1117	3.7	(2,-1,0)
28.69	3.1116	3.5	(1,-2,0)
28.69	3.1111	3.7	(2,1,0)
28.70	3.1110	4.0	(1,2,0)
29.23	3.0552	45.5	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.91323

eV/atom

Energy/atom

-25.49206

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4921

eV/atom

Volume/atom

17.18

Å³

c/a Ratio

1.8368

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.2919

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7409

J/mol·K

Ω Parameter

0.4034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2699

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.272

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9319

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293408

Reference Citation

The crystal structure and related material properties of Hf3Zr4Ta3Si8 were obtained from the Materials Project database (MP-ID: mp-3293408, 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_Hf3Zr4Ta3Si8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95730787
_cell_length_b   6.95700187
_cell_length_c   12.77910323
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.01250379
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr4Ta3Si8
_chemical_formula_sum   'Hf6 Zr8 Ta6 Si16'
_cell_volume   618.53418886
_cell_formula_units_Z   2
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  0.85047242  0.00453489  0.87722788  1.0
  Hf  Hf1  1  0.14952758  0.99546511  0.37722788  1.0
  Hf  Hf2  1  0.64754029  0.50133424  0.37325357  1.0
  Hf  Hf3  1  0.35245971  0.49866576  0.87325357  1.0
  Hf  Hf4  1  0.00187381  0.85280376  0.12308914  1.0
  Hf  Hf5  1  0.99812619  0.14719624  0.62308914  1.0
  Zr  Zr6  1  0.50080175  0.15419519  0.53213177  1.0
  Zr  Zr7  1  0.49919825  0.84580481  0.03213177  1.0
  Zr  Zr8  1  0.65387069  0.99818391  0.28145576  1.0
  Zr  Zr9  1  0.34612931  0.00181609  0.78145576  1.0
  Zr  Zr10  1  0.84284937  0.50001202  0.96855519  1.0
  Zr  Zr11  1  0.15715063  0.49998798  0.46855519  1.0
  Zr  Zr12  1  0.00011989  0.65617069  0.71796075  1.0
  Zr  Zr13  1  0.99988011  0.34382931  0.21796075  1.0
  Ta  Ta14  1  0.67225830  0.32863589  0.74953865  1.0
  Ta  Ta15  1  0.32774170  0.67136411  0.24953865  1.0
  Ta  Ta16  1  0.82613428  0.82370265  0.50079992  1.0
  Ta  Ta17  1  0.17386572  0.17629735  0.00079992  1.0
  Ta  Ta18  1  0.49240728  0.35217373  0.12610658  1.0
  Ta  Ta19  1  0.50759272  0.64782627  0.62610658  1.0
  Si  Si20  1  0.78909770  0.14415898  0.07366132  1.0
  Si  Si21  1  0.21090230  0.85584102  0.57366132  1.0
  Si  Si22  1  0.64276098  0.70553270  0.81996150  1.0
  Si  Si23  1  0.35723902  0.29446730  0.31996150  1.0
  Si  Si24  1  0.85668429  0.20295745  0.42811965  1.0
  Si  Si25  1  0.14331571  0.79704255  0.92811965  1.0
  Si  Si26  1  0.70276629  0.63808517  0.17681974  1.0
  Si  Si27  1  0.29723371  0.36191483  0.67681974  1.0
  Si  Si28  1  0.54631971  0.20240288  0.93708167  1.0
  Si  Si29  1  0.45368029  0.79759712  0.43708167  1.0
  Si  Si30  1  0.70073526  0.95069791  0.68578651  1.0
  Si  Si31  1  0.29926474  0.04930209  0.18578651  1.0
  Si  Si32  1  0.79915089  0.45280663  0.56443071  1.0
  Si  Si33  1  0.20084911  0.54719337  0.06443071  1.0
  Si  Si34  1  0.95194939  0.69926134  0.31401770  1.0
  Si  Si35  1  0.04805061  0.30073866  0.81401770  1.0

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