SmDy4(TcB3)2

高熵材料 HEA

MP-ID: mp-3293822 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

SmDy4(TcB3)2

MP-ID

mp-3293822

Elements

Sites

Density

8.4485

g/cm³

Volume

208.58

Å³

Cell a

5.5129

Cell b

5.5129

Cell c

8.5400

α Angle

71.17

β Angle

71.17

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
11.17	7.9247	2.2	(0,0,1)
22.44	3.9623	37.8	(0,0,2)
23.91	3.7222	4.4	(1,1,2)
23.91	3.7222	2.2	(1,0,-1)
26.46	3.3690	5.7	(1,0,2)
26.46	3.3690	11.3	(1,1,-1)
32.35	2.7675	31.5	(1,1,3)
32.48	2.7565	100.0	(2,1,1)
32.48	2.7565	50.0	(1,-1,0)
33.94	2.6416	7.9	(0,0,3)
35.58	2.5229	22.8	(1,0,3)
39.84	2.2628	22.7	(2,1,3)
39.84	2.2628	45.4	(1,2,3)
40.73	2.2152	1.1	(2,0,2)
42.37	2.1334	1.7	(2,2,3)
42.37	2.1334	3.4	(2,0,-1)
45.80	1.9812	10.5	(0,0,4)
46.50	1.9530	7.7	(2,2,-1)
46.50	1.9530	3.9	(0,2,3)
47.68	1.9072	8.3	(2,1,4)
47.68	1.9072	12.4	(1,-1,3)
47.68	1.9072	4.1	(1,-1,-3)
48.94	1.8611	3.0	(2,2,4)
48.94	1.8611	6.1	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.56353

eV/atom

Energy/atom

-20.07642

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0764

eV/atom

Volume/atom

16.04

Å³

c/a Ratio

1.5491

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.659%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3899

smaller = more stable mixing

VEC

5.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293822

Reference Citation

The crystal structure and related material properties of SmDy4(TcB3)2 were obtained from the Materials Project database (MP-ID: mp-3293822, 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_SmDy4(TcB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51293498
_cell_length_b   5.51293509
_cell_length_c   8.53997460
_cell_angle_alpha   71.16933353
_cell_angle_beta   71.16932291
_cell_angle_gamma   59.99998748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmDy4(TcB3)2
_chemical_formula_sum   'Sm1 Dy4 Tc2 B6'
_cell_volume   208.58224647
_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  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy1  1  0.24703367  0.24703367  0.25889798  1.0
  Dy  Dy2  1  0.75296633  0.75296633  0.74110202  1.0
  Dy  Dy3  1  0.41950748  0.41950748  0.74147555  1.0
  Dy  Dy4  1  0.58049252  0.58049252  0.25852445  1.0
  Tc  Tc5  1  0.11144560  0.11144560  0.66566320  1.0
  Tc  Tc6  1  0.88855440  0.88855440  0.33433680  1.0
  B  B7  1  0.17021013  0.82978987  0.50000000  1.0
  B  B8  1  0.82978987  0.50000000  0.50000000  1.0
  B  B9  1  0.50000000  0.17021013  0.50000000  1.0
  B  B10  1  0.17021013  0.50000000  0.50000000  1.0
  B  B11  1  0.50000000  0.82978987  0.50000000  1.0
  B  B12  1  0.82978987  0.17021013  0.50000000  1.0

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