SmDyTc3Os

高熵材料 HEA

MP-ID: mp-3293582 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

SmDyTc3Os

MP-ID

mp-3293582

Elements

Sites

Density

12.0048

g/cm³

Volume

220.51

Å³

Cell a

5.2539

Cell b

5.2539

Cell c

9.2245

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
19.24	4.6123	3.8	(0,0,0,2)
19.51	4.5500	6.6	(1,0,-1,0)
34.13	2.6269	30.2	(2,-1,-1,0)
34.13	2.6269	15.1	(1,1,-2,0)
35.23	2.5476	60.9	(1,0,-1,3)
39.06	2.3061	16.0	(0,0,0,4)
39.48	2.2827	100.0	(2,-1,-1,2)
39.62	2.2750	1.8	(2,0,-2,0)
40.85	2.2088	15.5	(2,-2,0,1)
40.85	2.2088	31.0	(2,0,-2,1)
44.02	2.0570	15.2	(1,0,-1,4)
44.40	2.0403	4.8	(2,-2,0,2)
44.40	2.0403	9.6	(2,0,-2,2)
52.83	1.7331	1.4	(2,-1,-1,4)
53.60	1.7097	4.1	(1,0,-1,5)
60.19	1.5374	2.0	(0,0,0,6)
61.10	1.5167	2.9	(3,-3,0,0)
61.10	1.5167	5.8	(3,0,-3,0)
61.81	1.5009	7.4	(3,-2,-1,3)
61.81	1.5009	14.8	(3,-1,-2,3)
63.92	1.4565	6.1	(1,0,-1,6)
64.70	1.4408	7.8	(3,-3,0,2)
64.70	1.4408	15.6	(3,0,-3,2)
65.10	1.4329	7.6	(2,-2,0,5)

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Energy Properties

Formation Energy/atom

-0.20897

eV/atom

Energy/atom

-32.30796

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3080

eV/atom

Volume/atom

18.38

Å³

c/a Ratio

1.7558

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0371

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3830

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkeg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293582

Reference Citation

The crystal structure and related material properties of SmDyTc3Os were obtained from the Materials Project database (MP-ID: mp-3293582, 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_SmDyTc3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25386192
_cell_length_b   5.25386193
_cell_length_c   9.22450152
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmDyTc3Os
_chemical_formula_sum   'Sm2 Dy2 Tc6 Os2'
_cell_volume   220.51127255
_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
  Sm  Sm0  1  0.33333300  0.66666700  0.43810018  1.0
  Sm  Sm1  1  0.66666700  0.33333300  0.56189982  1.0
  Dy  Dy2  1  0.66666700  0.33333300  0.93750210  1.0
  Dy  Dy3  1  0.33333300  0.66666700  0.06249790  1.0
  Tc  Tc4  1  0.83046464  0.16953536  0.24676422  1.0
  Tc  Tc5  1  0.83046464  0.66092928  0.24676422  1.0
  Tc  Tc6  1  0.33907072  0.16953536  0.24676422  1.0
  Tc  Tc7  1  0.16953536  0.83046464  0.75323578  1.0
  Tc  Tc8  1  0.16953536  0.33907072  0.75323578  1.0
  Tc  Tc9  1  0.66092928  0.83046464  0.75323578  1.0
  Os  Os10  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os11  1  0.00000000  0.00000000  0.00000000  1.0

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