Sr4TcRuO8

高熵材料 HEA

MP-ID: mp-3293830 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Sr4TcRuO8

MP-ID

mp-3293830

Elements

Sites

Density

5.8239

g/cm³

Volume

193.19

Å³

Cell a

6.9562

Cell b

6.9562

Cell c

5.4973

α Angle

90.00

β Angle

90.00

γ Angle

133.43

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
13.86	6.3895	18.4	(1,-1,0)
31.14	2.8717	100.0	(2,-1,1)
32.56	2.7500	31.9	(1,1,0)
32.58	2.7486	31.8	(0,0,2)
42.32	2.1357	13.1	(3,-2,1)
42.44	2.1298	17.0	(3,-3,0)
43.42	2.0842	3.5	(3,-1,0)
43.43	2.0836	3.5	(2,-2,2)
46.73	1.9441	33.8	(1,1,2)
48.98	1.8599	2.5	(2,0,2)
54.49	1.6839	10.0	(4,-2,0)
54.50	1.6836	10.0	(3,-3,2)
57.21	1.6101	18.3	(3,0,1)
57.23	1.6096	18.3	(2,-1,3)
57.71	1.5974	3.1	(4,-4,0)
64.85	1.4378	1.7	(4,-1,1)
64.85	1.4378	1.7	(1,-4,1)
64.87	1.4375	3.5	(3,-2,3)
64.95	1.4359	17.4	(4,-2,2)
67.85	1.3813	2.1	(5,-3,0)
67.86	1.3811	2.1	(4,-4,2)
68.20	1.3750	5.1	(2,2,0)
68.24	1.3743	5.0	(0,0,4)
70.62	1.3337	4.2	(5,-4,1)

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Energy Properties

Formation Energy/atom

-2.49028

eV/atom

Energy/atom

-13.90114

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9011

eV/atom

Volume/atom

13.80

Å³

c/a Ratio

0.7903

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1057

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293830

Reference Citation

The crystal structure and related material properties of Sr4TcRuO8 were obtained from the Materials Project database (MP-ID: mp-3293830, 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_Sr4TcRuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95617022
_cell_length_b   6.95617006
_cell_length_c   5.49724850
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   133.42670204
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4TcRuO8
_chemical_formula_sum   'Sr4 Tc1 Ru1 O8'
_cell_volume   193.18550067
_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  0.64686718  0.35313282  0.00000000  1.0
  Sr  Sr1  1  0.14738724  0.85261276  0.50000000  1.0
  Sr  Sr2  1  0.85261276  0.14738724  0.50000000  1.0
  Sr  Sr3  1  0.35313282  0.64686718  0.00000000  1.0
  Tc  Tc4  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.75051346  0.75051346  0.24891175  1.0
  O  O7  1  0.24948654  0.24948654  0.75108825  1.0
  O  O8  1  0.24948654  0.24948654  0.24891175  1.0
  O  O9  1  0.75051346  0.75051346  0.75108825  1.0
  O  O10  1  0.83963660  0.16036340  0.00000000  1.0
  O  O11  1  0.33670127  0.66329873  0.50000000  1.0
  O  O12  1  0.66329873  0.33670127  0.50000000  1.0
  O  O13  1  0.16036340  0.83963660  0.00000000  1.0

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