SmDy3Tc3Os5

高熵材料 HEA

MP-ID: mp-3293689 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

SmDy3Tc3Os5

MP-ID

mp-3293689

Elements

Sites

Density

14.3721

g/cm³

Volume

217.56

Å³

Cell a

5.2766

Cell b

5.2737

Cell c

9.0263

α Angle

90.00

β Angle

90.02

γ Angle

119.98

Space Group

Point Group

Crystal System

Monoclinic

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
9.80	9.0263	7.4	(0,0,0,1)
19.42	4.5705	15.1	(1,0,-1,0)
19.43	4.5680	15.3	(1,-1,0,0)
21.79	4.0783	3.5	(1,0,-1,-1)
21.80	4.0768	3.2	(1,0,-1,1)
21.80	4.0761	2.2	(1,-1,0,-1)
27.77	3.2121	6.7	(1,0,-1,-2)
27.78	3.2109	2.1	(1,-1,0,-2)
27.79	3.2106	6.8	(1,0,-1,2)
27.79	3.2101	2.5	(1,-1,0,2)
33.98	2.6383	33.5	(2,-1,-1,0)
33.98	2.6383	33.5	(1,1,-2,0)
34.00	2.6368	32.5	(1,-2,1,0)
35.47	2.5310	7.4	(1,-2,1,1)
35.72	2.5136	34.5	(1,0,-1,-3)
35.73	2.5130	66.2	(1,-1,0,-3)
35.74	2.5126	33.9	(1,0,-1,3)
35.74	2.5124	67.6	(1,-1,0,3)
39.43	2.2852	6.1	(2,0,-2,0)
39.45	2.2840	13.1	(2,-2,0,0)
39.56	2.2781	98.6	(2,-1,-1,-2)
39.57	2.2773	98.7	(2,-1,-1,2)
39.58	2.2767	100.0	(1,-2,1,2)
39.95	2.2566	59.8	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.31414

eV/atom

Energy/atom

-39.35568

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3557

eV/atom

Volume/atom

18.13

Å³

c/a Ratio

1.7106

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0090

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.417

Element Family

5d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5172

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.535%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4316

smaller = more stable mixing

VEC

7.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9125

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293689

Reference Citation

The crystal structure and related material properties of SmDy3Tc3Os5 were obtained from the Materials Project database (MP-ID: mp-3293689, 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_SmDy3Tc3Os5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27657299
_cell_length_b   5.27364802
_cell_length_c   9.02627665
_cell_angle_alpha   90.00000237
_cell_angle_beta   90.02332926
_cell_angle_gamma   119.98167513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmDy3Tc3Os5
_chemical_formula_sum   'Sm1 Dy3 Tc3 Os5'
_cell_volume   217.56171723
_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
  Sm  Sm0  1  0.33757398  0.66878749  0.06349225  1.0
  Dy  Dy1  1  0.33794221  0.66897211  0.43558346  1.0
  Dy  Dy2  1  0.66901890  0.33450845  0.56330759  1.0
  Dy  Dy3  1  0.66889795  0.33444748  0.93645971  1.0
  Tc  Tc4  1  0.16420377  0.33567725  0.74859270  1.0
  Tc  Tc5  1  0.16420377  0.82852652  0.74859270  1.0
  Tc  Tc6  1  0.32845117  0.16422559  0.25166242  1.0
  Os  Os7  1  0.82245373  0.65149533  0.25201497  1.0
  Os  Os8  1  0.64761651  0.82380775  0.74834716  1.0
  Os  Os9  1  0.01838565  0.00919233  0.00028887  1.0
  Os  Os10  1  0.82245373  0.17095840  0.25201497  1.0
  Os  Os11  1  0.01880061  0.00940031  0.49964421  1.0

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