Sm2Dy3(TcB3)2

高熵材料 HEA

MP-ID: mp-3293838 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Sm2Dy3(TcB3)2

MP-ID

mp-3293838

Elements

Sites

Density

8.2880

g/cm³

Volume

210.19

Å³

Cell a

5.5271

Cell b

5.5271

Cell c

8.5618

α Angle

71.17

β Angle

71.17

γ Angle

60.00

Space Group

R3m

Point Group

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
11.14	7.9449	1.9	(0,0,1)
19.99	4.4417	1.2	(1,1,0)
22.38	3.9725	36.9	(0,0,2)
23.84	3.7317	4.1	(0,1,-1)
23.84	3.7317	2.1	(1,0,-1)
26.39	3.3777	5.0	(1,1,-1)
26.39	3.3777	10.0	(1,0,2)
32.26	2.7746	24.3	(0,1,-2)
32.26	2.7746	12.1	(1,0,-2)
32.40	2.7635	50.0	(1,2,1)
32.40	2.7635	100.0	(1,-1,0)
33.85	2.6483	7.3	(0,0,3)
35.49	2.5294	22.0	(1,0,3)
39.73	2.2686	22.3	(1,2,-1)
39.73	2.2686	44.6	(2,1,-1)
40.62	2.2209	1.6	(2,2,0)
42.25	2.1389	3.0	(0,2,-1)
42.25	2.1389	1.5	(2,0,-1)
45.68	1.9862	10.4	(0,0,4)
46.37	1.9580	13.4	(2,2,-1)
47.55	1.9121	3.9	(1,2,-2)
47.55	1.9121	19.5	(1,-1,3)
48.81	1.8659	2.9	(0,2,-2)
48.81	1.8659	2.9	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.54895

eV/atom

Energy/atom

-19.88885

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8889

eV/atom

Volume/atom

16.17

Å³

c/a Ratio

1.5491

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.2712

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5686

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3948

smaller = more stable mixing

VEC

5.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9170

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293838

Reference Citation

The crystal structure and related material properties of Sm2Dy3(TcB3)2 were obtained from the Materials Project database (MP-ID: mp-3293838, 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_Sm2Dy3(TcB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52707319
_cell_length_b   5.52707504
_cell_length_c   8.56183254
_cell_angle_alpha   71.16923429
_cell_angle_beta   71.16922573
_cell_angle_gamma   59.99999474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Dy3(TcB3)2
_chemical_formula_sum   'Sm2 Dy3 Tc2 B6'
_cell_volume   210.18997325
_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  0.00043555  0.00043555  0.99869236  1.0
  Sm  Sm1  1  0.24993007  0.24993007  0.25021080  1.0
  Dy  Dy2  1  0.75265553  0.75265553  0.74203441  1.0
  Dy  Dy3  1  0.41984886  0.41984886  0.74045442  1.0
  Dy  Dy4  1  0.57979330  0.57979330  0.26062110  1.0
  Tc  Tc5  1  0.11168882  0.11168882  0.66493454  1.0
  Tc  Tc6  1  0.88809244  0.88809244  0.33572268  1.0
  B  B7  1  0.16894806  0.82948499  0.50122178  1.0
  B  B8  1  0.82948499  0.50034517  0.50122178  1.0
  B  B9  1  0.50034517  0.16894806  0.50122178  1.0
  B  B10  1  0.16894806  0.50034517  0.50122178  1.0
  B  B11  1  0.50034517  0.82948499  0.50122178  1.0
  B  B12  1  0.82948499  0.16894806  0.50122178  1.0

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