Lu3Hf5(V3Si4)4

高熵材料 HEA

MP-ID: mp-3293611 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Lu3Hf5(V3Si4)4

MP-ID

mp-3293611

Elements

Sites

Density

7.6662

g/cm³

Volume

536.75

Å³

Cell a

6.6191

Cell b

6.6197

Cell c

12.2502

α Angle

90.08

β Angle

89.96

γ Angle

89.79

Space Group

Point Group

Crystal System

Triclinic

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
15.20	5.8274	12.8	(0,1,-1)
15.21	5.8252	13.2	(1,0,1)
15.22	5.8214	12.3	(1,0,-1)
15.22	5.8202	14.0	(0,1,1)
18.93	4.6891	65.3	(1,1,0)
19.00	4.6721	59.3	(1,-1,0)
19.73	4.4991	8.4	(0,1,-2)
19.74	4.4973	8.7	(1,0,2)
19.76	4.4938	8.8	(1,0,-2)
19.76	4.4925	8.1	(0,1,2)
20.28	4.3800	52.6	(1,1,-1)
20.28	4.3785	52.5	(1,1,1)
20.33	4.3677	55.8	(1,-1,1)
20.35	4.3631	51.6	(1,-1,-1)
25.62	3.4777	23.7	(0,1,-3)
25.62	3.4765	22.8	(1,0,3)
25.64	3.4741	23.0	(1,0,-3)
25.65	3.4731	22.7	(0,1,3)
26.94	3.3098	11.5	(0,2,0)
26.94	3.3095	11.2	(2,0,0)
27.91	3.1964	21.2	(0,2,-1)
27.92	3.1956	21.0	(2,0,1)
27.93	3.1943	21.2	(2,0,-1)
27.93	3.1941	20.4	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.77580

eV/atom

Energy/atom

-18.81613

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8161

eV/atom

Volume/atom

14.91

Å³

c/a Ratio

1.8508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0113

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

0.4765

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2374

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293611

Reference Citation

The crystal structure and related material properties of Lu3Hf5(V3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3293611, 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_Lu3Hf5(V3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61906741
_cell_length_b   6.61967103
_cell_length_c   12.25022021
_cell_angle_alpha   90.08451168
_cell_angle_beta   89.95576169
_cell_angle_gamma   89.79228130
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Hf5(V3Si4)4
_chemical_formula_sum   'Lu3 Hf5 V12 Si16'
_cell_volume   536.75197331
_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
  Lu  Lu0  1  0.99978910  0.33741987  0.53017617  1.0
  Lu  Lu1  1  0.66300451  0.99989547  0.97061161  1.0
  Lu  Lu2  1  0.33786837  0.99947438  0.46955925  1.0
  Hf  Hf3  1  0.00527430  0.65870816  0.03100184  1.0
  Hf  Hf4  1  0.83760943  0.50453029  0.28004199  1.0
  Hf  Hf5  1  0.16196345  0.49558333  0.78089292  1.0
  Hf  Hf6  1  0.50494319  0.83753450  0.71994140  1.0
  Hf  Hf7  1  0.49590784  0.16206216  0.21798362  1.0
  V  V8  1  0.33061664  0.33564182  0.00010280  1.0
  V  V9  1  0.16565405  0.83295170  0.24880753  1.0
  V  V10  1  0.83463314  0.16547998  0.75093795  1.0
  V  V11  1  0.66710351  0.66683461  0.49999996  1.0
  V  V12  1  0.00342700  0.16087459  0.12642912  1.0
  V  V13  1  0.34253581  0.50682766  0.37409387  1.0
  V  V14  1  0.65774959  0.49583866  0.87656535  1.0
  V  V15  1  0.50681308  0.34256582  0.62537037  1.0
  V  V16  1  0.49241316  0.65851668  0.12383578  1.0
  V  V17  1  0.99516102  0.83940516  0.62874552  1.0
  V  V18  1  0.15759026  0.00499659  0.87388433  1.0
  V  V19  1  0.84027407  0.99414914  0.37135281  1.0
  Si  Si20  1  0.28780931  0.96032402  0.06393151  1.0
  Si  Si21  1  0.53977617  0.79197690  0.31295346  1.0
  Si  Si22  1  0.46103010  0.20864102  0.81450676  1.0
  Si  Si23  1  0.79202867  0.53919280  0.68670664  1.0
  Si  Si24  1  0.20776724  0.46085275  0.18553646  1.0
  Si  Si25  1  0.71006416  0.03803319  0.56422471  1.0
  Si  Si26  1  0.95992697  0.29291456  0.93602683  1.0
  Si  Si27  1  0.03843700  0.70951766  0.43579467  1.0
  Si  Si28  1  0.70456791  0.37574422  0.07170509  1.0
  Si  Si29  1  0.12538603  0.20610793  0.31681106  1.0
  Si  Si30  1  0.87493278  0.79133572  0.82064341  1.0
  Si  Si31  1  0.20692594  0.12512922  0.68281930  1.0
  Si  Si32  1  0.79520501  0.87203610  0.17978210  1.0
  Si  Si33  1  0.29800326  0.62764264  0.57160175  1.0
  Si  Si34  1  0.37018633  0.70392349  0.92849429  1.0
  Si  Si35  1  0.62762361  0.29733520  0.42812977  1.0

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