ZrSc11(Si3Ru)4

高熵材料 HEA

MP-ID: mp-3295323 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

ZrSc11(Si3Ru)4

MP-ID

mp-3295323

Elements

Sites

Density

4.5824

g/cm³

Volume

480.88

Å³

Cell a

4.0049

Cell b

10.2631

Cell c

11.6995

α Angle

90.07

β Angle

90.00

γ Angle

90.00

Space Group

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
7.56	11.6995	5.9	(0,0,1)
8.62	10.2631	4.3	(0,1,0)
11.46	7.7203	28.8	(0,1,-1)
11.48	7.7103	31.3	(0,1,1)
15.15	5.8498	14.3	(0,0,2)
17.28	5.1316	1.1	(0,2,0)
17.44	5.0850	10.3	(0,1,-2)
17.46	5.0793	3.0	(0,1,2)
18.87	4.7017	20.6	(0,2,-1)
18.89	4.6971	20.4	(0,2,1)
23.04	3.8601	1.6	(0,2,-2)
23.85	3.7309	4.7	(1,1,0)
24.41	3.6471	6.2	(0,1,-3)
24.43	3.6440	4.5	(0,1,3)
25.05	3.5550	17.9	(1,1,-1)
25.06	3.5541	9.1	(1,1,1)
26.98	3.3046	31.7	(1,0,2)
28.37	3.1463	8.8	(1,1,-2)
28.38	3.1449	7.6	(1,1,2)
30.25	2.9548	1.3	(0,3,-2)
30.28	2.9514	3.5	(0,3,2)
31.80	2.8139	8.8	(0,1,-4)
31.82	2.8119	11.4	(0,1,4)
32.21	2.7793	9.3	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.91864

eV/atom

Energy/atom

-13.60137

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6014

eV/atom

Volume/atom

17.17

Å³

c/a Ratio

2.9213

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1272

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3713

J/mol·K

Ω Parameter

0.3922

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.034%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3210

smaller = more stable mixing

VEC

4.179

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.019

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8131

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295323

Reference Citation

The crystal structure and related material properties of ZrSc11(Si3Ru)4 were obtained from the Materials Project database (MP-ID: mp-3295323, 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_ZrSc11(Si3Ru)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00490799
_cell_length_b   10.26312223
_cell_length_c   11.69953596
_cell_angle_alpha   90.07479963
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc11(Si3Ru)4
_chemical_formula_sum   'Zr1 Sc11 Si12 Ru4'
_cell_volume   480.88398174
_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
  Zr  Zr0  1  0.25000000  0.87602253  0.01949868  1.0
  Sc  Sc1  1  0.25000000  0.62254398  0.51987116  1.0
  Sc  Sc2  1  0.75000000  0.12474465  0.98093314  1.0
  Sc  Sc3  1  0.75000000  0.37737912  0.48038195  1.0
  Sc  Sc4  1  0.25000000  0.92121104  0.60489021  1.0
  Sc  Sc5  1  0.25000000  0.57871190  0.10518289  1.0
  Sc  Sc6  1  0.75000000  0.07854944  0.39407748  1.0
  Sc  Sc7  1  0.75000000  0.42136763  0.89555897  1.0
  Sc  Sc8  1  0.25000000  0.65963489  0.79765000  1.0
  Sc  Sc9  1  0.25000000  0.83884140  0.29966156  1.0
  Sc  Sc10  1  0.75000000  0.33949048  0.20194187  1.0
  Sc  Sc11  1  0.75000000  0.16039069  0.70177415  1.0
  Si  Si12  1  0.25000000  0.01491210  0.82320936  1.0
  Si  Si13  1  0.25000000  0.48607927  0.32243093  1.0
  Si  Si14  1  0.75000000  0.98518676  0.17566595  1.0
  Si  Si15  1  0.75000000  0.51376703  0.67813869  1.0
  Si  Si16  1  0.25000000  0.25245895  0.84135829  1.0
  Si  Si17  1  0.25000000  0.24796303  0.34170257  1.0
  Si  Si18  1  0.75000000  0.74899628  0.15837351  1.0
  Si  Si19  1  0.75000000  0.75207976  0.65822177  1.0
  Si  Si20  1  0.25000000  0.19467983  0.54478908  1.0
  Si  Si21  1  0.25000000  0.30607227  0.04530758  1.0
  Si  Si22  1  0.75000000  0.80469981  0.45543230  1.0
  Si  Si23  1  0.75000000  0.69488410  0.95515452  1.0
  Ru  Ru24  1  0.25000000  0.39102569  0.67693757  1.0
  Ru  Ru25  1  0.25000000  0.10842626  0.17630582  1.0
  Ru  Ru26  1  0.75000000  0.60954547  0.32224348  1.0
  Ru  Ru27  1  0.75000000  0.89033864  0.82331152  1.0

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