PaSi2Ru3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295672 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

PaSi2Ru3

MP-ID

mp-3295672

Elements

Sites

Density

10.3952

g/cm³

Volume

188.63

Å³

Cell a

5.4877

Cell b

5.4877

Cell c

7.2327

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
18.67	4.7525	20.6	(1,0,-1,0)
31.08	2.8779	100.0	(1,0,-1,2)
32.64	2.7438	15.0	(2,-1,-1,0)
34.98	2.5654	16.6	(2,-1,-1,1)
37.86	2.3762	75.2	(2,0,-2,0)
41.30	2.1859	88.6	(2,-1,-1,2)
45.69	1.9859	1.5	(2,0,-2,2)
50.39	1.8111	1.9	(1,-2,1,3)
50.39	1.8111	3.8	(2,-1,-1,3)
50.47	1.8082	18.2	(0,0,0,4)
50.83	1.7963	4.5	(3,-1,-2,0)
52.49	1.7433	7.9	(3,-1,-2,1)
54.28	1.6900	3.2	(1,0,-1,4)
57.27	1.6087	21.0	(3,-1,-2,2)
57.27	1.6087	10.5	(2,1,-3,2)
58.24	1.5842	5.5	(3,-3,0,0)
58.24	1.5842	2.8	(3,0,-3,0)
61.41	1.5098	5.2	(2,-1,-1,4)
64.19	1.4510	12.5	(3,0,-3,2)
64.72	1.4404	3.4	(3,-1,-2,3)
64.79	1.4390	31.2	(2,0,-2,4)
68.38	1.3719	13.3	(4,-2,-2,0)
72.96	1.2967	1.7	(3,-4,1,1)
72.96	1.2967	8.5	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.72687

eV/atom

Energy/atom

-29.17306

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1731

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

1.3180

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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 · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

5.4587

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.511%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2544

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295672

Reference Citation

The crystal structure and related material properties of PaSi2Ru3 were obtained from the Materials Project database (MP-ID: mp-3295672, 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_PaSi2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48765104
_cell_length_b   5.48765121
_cell_length_c   7.23273330
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000489
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaSi2Ru3
_chemical_formula_sum   'Pa2 Si4 Ru6'
_cell_volume   188.62795128
_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
  Pa  Pa0  1  0.00000000  0.00000000  0.50000000  1.0
  Pa  Pa1  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si2  1  0.33333300  0.66666700  0.50000000  1.0
  Si  Si3  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si4  1  0.66666700  0.33333300  0.50000000  1.0
  Si  Si5  1  0.33333300  0.66666700  0.00000000  1.0
  Ru  Ru6  1  0.44451022  0.44451022  0.75000000  1.0
  Ru  Ru7  1  0.00000000  0.44451022  0.25000000  1.0
  Ru  Ru8  1  0.55548978  0.55548978  0.25000000  1.0
  Ru  Ru9  1  0.55548978  1.00000000  0.75000000  1.0
  Ru  Ru10  1  1.00000000  0.55548978  0.75000000  1.0
  Ru  Ru11  1  0.44451022  0.00000000  0.25000000  1.0

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