Sr6(RhO3)5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-991343 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Sr6(RhO3)5

MP-ID

mp-991343

Elements

Sites

Density

6.7829

g/cm³

Volume

313.42

Å³

Cell a

7.9990

Cell b

7.9990

Cell c

5.6562

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
12.78	6.9273	37.4	(1,0,-1,0)
20.27	4.3812	25.0	(1,0,-1,1)
20.27	4.3812	1.1	(1,-1,0,1)
25.72	3.4637	1.7	(2,-2,0,0)
27.31	3.2656	100.0	(2,-1,-1,1)
30.26	2.9538	15.0	(2,0,-2,1)
34.25	2.6183	12.1	(3,-1,-2,0)
34.25	2.6183	10.9	(3,-2,-1,0)
37.86	2.3761	22.1	(3,-1,-2,1)
39.01	2.3091	40.3	(3,0,-3,0)
41.21	2.1906	1.4	(2,0,-2,2)
42.28	2.1378	1.5	(3,0,-3,1)
47.31	1.9213	3.4	(4,-1,-3,0)
47.31	1.9213	9.8	(3,-1,-2,2)
48.27	1.8854	1.4	(4,-2,-2,1)
50.15	1.8192	13.4	(4,-1,-3,1)
50.15	1.8192	9.8	(4,-3,-1,1)
51.06	1.7886	7.5	(3,0,-3,2)
53.75	1.7054	3.7	(2,-1,-1,3)
55.49	1.6560	12.4	(4,0,-4,1)
55.49	1.6560	2.3	(2,-2,0,3)
56.35	1.6328	1.8	(2,2,-4,2)
56.35	1.6328	17.9	(4,-2,-2,2)
58.04	1.5892	16.4	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.09998

eV/atom

Energy/atom

-4.76134

eV/atom

Energy above Hull

2.0567

eV/atom

Uncorrected Energy

-4.3650

eV/atom

Volume/atom

12.05

Å³

c/a Ratio

0.7071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0472

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.577

Element Family

Metalloid-Nonmetal

Solute Fraction

0.423

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9728

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0876

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0263

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacekmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-991343

Reference Citation

The crystal structure and related material properties of Sr6(RhO3)5 were obtained from the Materials Project database (MP-ID: mp-991343, 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_Sr6(RhO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99900342
_cell_length_b   7.99900342
_cell_length_c   5.65614900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999521
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6(RhO3)5
_chemical_formula_sum   'Sr6 Rh5 O15'
_cell_volume   313.41751237
_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
  Sr  Sr0  1  0.68274600  0.31725400  0.00000000  1.0
  Sr  Sr1  1  0.00000000  0.68274600  0.68274600  1.0
  Sr  Sr2  1  0.31725400  0.00000000  0.31725400  1.0
  Sr  Sr3  1  0.85279900  0.14720100  0.50000000  1.0
  Sr  Sr4  1  0.50000000  0.85279900  0.85279900  1.0
  Sr  Sr5  1  0.14720100  0.50000000  0.14720100  1.0
  Rh  Rh6  1  0.90325000  0.90325000  0.09675000  1.0
  Rh  Rh7  1  0.09675000  0.09675000  0.90325000  1.0
  Rh  Rh8  1  0.70745500  0.70745500  0.29254500  1.0
  Rh  Rh9  1  0.29254500  0.29254500  0.70745500  1.0
  Rh  Rh10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.56704100  0.26945600  0.65616700  1.0
  O  O12  1  0.26945600  0.34383300  0.43295900  1.0
  O  O13  1  0.34383300  0.56704100  0.73054400  1.0
  O  O14  1  0.65616700  0.73054400  0.56704100  1.0
  O  O15  1  0.73054400  0.43295900  0.34383300  1.0
  O  O16  1  0.43295900  0.65616700  0.26945600  1.0
  O  O17  1  0.83514200  0.00000000  0.83514200  1.0
  O  O18  1  0.00000000  0.16485800  0.16485800  1.0
  O  O19  1  0.16485800  0.83514200  0.00000000  1.0
  O  O20  1  0.01738500  0.34783500  0.78856300  1.0
  O  O21  1  0.34783500  0.21143700  0.98261500  1.0
  O  O22  1  0.98261500  0.78856300  0.34783500  1.0
  O  O23  1  0.65216500  0.98261500  0.21143700  1.0
  O  O24  1  0.78856300  0.65216500  0.01738500  1.0
  O  O25  1  0.21143700  0.01738500  0.65216500  1.0

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