Sc(P2Ru3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102487 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Sc(P2Ru3)2

MP-ID

mp-1102487

Elements

Sites

Density

8.5670

g/cm³

Volume

150.27

Å³

Cell a

6.8921

Cell b

6.8921

Cell c

3.6529

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

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
14.84	5.9687	20.6	(1,0,-1,0)
25.85	3.4461	4.0	(2,-1,-1,0)
28.65	3.1157	28.9	(1,0,-1,1)
29.94	2.9844	3.9	(2,-2,0,0)
29.94	2.9844	7.8	(2,0,-2,0)
35.82	2.5067	6.9	(2,-1,-1,1)
38.97	2.3111	100.0	(2,0,-2,1)
39.96	2.2560	13.3	(3,-1,-2,0)
39.96	2.2560	6.6	(2,1,-3,0)
45.60	1.9896	9.0	(3,-3,0,0)
45.60	1.9896	18.1	(3,0,-3,0)
47.36	1.9194	14.7	(3,-2,-1,1)
47.36	1.9194	29.5	(3,-1,-2,1)
49.93	1.8265	20.3	(0,0,0,2)
52.36	1.7472	2.4	(3,0,-3,1)
52.39	1.7465	1.6	(1,0,-1,2)
53.16	1.7230	19.5	(4,-2,-2,0)
59.32	1.5579	3.4	(2,0,-2,2)
61.50	1.5078	3.8	(4,-1,-3,1)
65.79	1.4195	8.7	(3,-1,-2,2)
67.85	1.3814	2.0	(4,-4,0,1)
67.85	1.3814	4.0	(4,0,-4,1)
68.53	1.3693	5.1	(5,-2,-3,0)
69.92	1.3455	14.7	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.72653

eV/atom

Energy/atom

-8.33024

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9551

eV/atom

Volume/atom

13.66

Å³

c/a Ratio

0.5300

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.545

Element Family

4d-TM

Solute Fraction

0.455

Interstitial Fraction

0.364

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

4.2497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.184%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2404

smaller = more stable mixing

VEC

6.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.052

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadncyu aaadsoje aaaemeuc aaaerjzn aaafixsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102487

Reference Citation

The crystal structure and related material properties of Sc(P2Ru3)2 were obtained from the Materials Project database (MP-ID: mp-1102487, 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_Sc(P2Ru3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89209121
_cell_length_b   6.89209121
_cell_length_c   3.65292127
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(P2Ru3)2
_chemical_formula_sum   'Sc1 P4 Ru6'
_cell_volume   150.27023255
_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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  P  P1  1  0.18588535  0.37177170  0.50000000  1.0
  P  P2  1  0.62822830  0.81411465  0.50000000  1.0
  P  P3  1  0.18588535  0.81411465  0.50000000  1.0
  P  P4  1  0.66666700  0.33333300  0.00000000  1.0
  Ru  Ru5  1  0.80337247  0.60674393  0.50000000  1.0
  Ru  Ru6  1  0.39325607  0.19662753  0.50000000  1.0
  Ru  Ru7  1  0.80337247  0.19662753  0.50000000  1.0
  Ru  Ru8  1  0.46421623  0.92843146  0.00000000  1.0
  Ru  Ru9  1  0.07156854  0.53578377  -0.00000000  1.0
  Ru  Ru10  1  0.46421623  0.53578377  0.00000000  1.0

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