Zr2Sc3P12Ru19

高熵材料 HEA

MP-ID: mp-3293416 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Zr2Sc3P12Ru19

MP-ID

mp-3293416

Elements

Sites

Density

8.4225

g/cm³

Volume

514.44

Å³

Cell a

12.3218

Cell b

12.3218

Cell c

3.9125

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
8.29	10.6710	12.4	(1,0,-1,0)
14.38	6.1609	8.9	(2,-1,-1,0)
22.04	4.0333	10.0	(3,-1,-2,0)
27.00	3.3028	1.0	(2,-1,-1,1)
28.99	3.0805	14.0	(4,-2,-2,0)
31.87	2.8083	14.2	(3,-1,-2,1)
34.06	2.6319	1.9	(3,0,-3,1)
36.71	2.4481	3.1	(5,-2,-3,0)
37.15	2.4203	100.0	(4,-2,-2,1)
38.13	2.3604	28.4	(4,-1,-3,1)
38.67	2.3286	5.8	(5,-1,-4,0)
38.67	2.3286	1.2	(4,1,-5,0)
40.95	2.2041	1.2	(4,0,-4,1)
42.35	2.1342	5.1	(5,0,-5,0)
44.10	2.0536	1.7	(6,-3,-3,0)
44.95	2.0166	6.3	(6,-2,-4,0)
45.32	2.0010	6.9	(5,-1,-4,1)
46.42	1.9563	25.9	(0,0,0,2)
47.44	1.9166	13.4	(6,-1,-5,0)
48.59	1.8736	21.7	(5,0,-5,1)
50.17	1.8184	1.6	(6,-3,-3,1)
50.94	1.7925	1.7	(6,-2,-4,1)
51.38	1.7785	12.5	(6,0,-6,0)
51.95	1.7602	2.0	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.87280

eV/atom

Energy/atom

-19.50575

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.5058

eV/atom

Volume/atom

14.29

Å³

c/a Ratio

0.3175

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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

Ru · 0.528

Element Family

4d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0711

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9055

J/mol·K

Ω Parameter

1.1876

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.826%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2934

smaller = more stable mixing

VEC

6.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.131

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7727

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293416

Reference Citation

The crystal structure and related material properties of Zr2Sc3P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3293416, 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_Zr2Sc3P12Ru19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.32178409
_cell_length_b   12.32178440
_cell_length_c   3.91254072
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000181
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Sc3P12Ru19
_chemical_formula_sum   'Zr2 Sc3 P12 Ru19'
_cell_volume   514.44232688
_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  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.00000000  1.0
  Sc  Sc2  1  0.00000000  0.18420082  0.50000000  1.0
  Sc  Sc3  1  0.81579918  0.81579918  0.50000000  1.0
  Sc  Sc4  1  0.18420082  0.00000000  0.50000000  1.0
  P  P5  1  1.00000000  0.81831495  0.00000000  1.0
  P  P6  1  0.18168505  0.18168505  0.00000000  1.0
  P  P7  1  0.81831495  1.00000000  0.00000000  1.0
  P  P8  1  0.69510434  0.17253286  0.50000000  1.0
  P  P9  1  0.82746714  0.52257148  0.50000000  1.0
  P  P10  1  0.47742852  0.30489566  0.50000000  1.0
  P  P11  1  0.17253286  0.69510434  0.50000000  1.0
  P  P12  1  0.52257148  0.82746714  0.50000000  1.0
  P  P13  1  0.30489566  0.47742852  0.50000000  1.0
  P  P14  1  0.00000000  0.37089525  0.00000000  1.0
  P  P15  1  0.62910475  0.62910475  0.00000000  1.0
  P  P16  1  0.37089525  0.00000000  0.00000000  1.0
  Ru  Ru17  1  0.00000000  0.55483705  0.00000000  1.0
  Ru  Ru18  1  0.44516295  0.44516295  0.00000000  1.0
  Ru  Ru19  1  0.55483705  0.00000000  0.00000000  1.0
  Ru  Ru20  1  1.00000000  0.72091776  0.50000000  1.0
  Ru  Ru21  1  0.27908224  0.27908224  0.50000000  1.0
  Ru  Ru22  1  0.72091776  1.00000000  0.50000000  1.0
  Ru  Ru23  1  0.81016492  0.18559983  0.00000000  1.0
  Ru  Ru24  1  0.81440017  0.62456409  0.00000000  1.0
  Ru  Ru25  1  0.37543591  0.18983508  0.00000000  1.0
  Ru  Ru26  1  0.18559983  0.81016492  0.00000000  1.0
  Ru  Ru27  1  0.62456409  0.81440017  0.00000000  1.0
  Ru  Ru28  1  0.18983508  0.37543591  0.00000000  1.0
  Ru  Ru29  1  0.87152965  0.36711341  0.50000000  1.0
  Ru  Ru30  1  0.63288659  0.50441724  0.50000000  1.0
  Ru  Ru31  1  0.49558276  0.12847035  0.50000000  1.0
  Ru  Ru32  1  0.36711341  0.87152965  0.50000000  1.0
  Ru  Ru33  1  0.50441724  0.63288659  0.50000000  1.0
  Ru  Ru34  1  0.12847035  0.49558276  0.50000000  1.0
  Ru  Ru35  1  0.00000000  0.00000000  0.00000000  1.0

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