Yb2Dy3Bi3C

高熵材料 HEA

MP-ID: mp-3295884 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Yb2Dy3Bi3C

MP-ID

mp-3295884

Elements

Sites

Density

10.3913

g/cm³

Volume

470.62

Å³

Cell a

9.0765

Cell b

9.0765

Cell c

6.5964

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
11.26	7.8605	1.7	(1,0,-1,0)
23.80	3.7389	19.2	(2,-1,-1,1)
27.03	3.2982	30.3	(0,0,0,2)
29.37	3.0413	20.2	(1,0,-1,2)
30.08	2.9710	28.0	(3,-1,-2,0)
30.08	2.9710	14.0	(1,2,-3,0)
33.07	2.7089	100.0	(3,-1,-2,1)
33.07	2.7089	50.0	(1,2,-3,1)
33.59	2.6680	85.5	(2,-1,-1,2)
34.22	2.6202	33.6	(3,0,-3,0)
35.53	2.5265	23.5	(2,0,-2,2)
40.88	2.2074	1.8	(3,-1,-2,2)
41.42	2.1801	13.0	(4,-1,-3,0)
41.42	2.1801	6.5	(1,3,-4,0)
42.11	2.1457	33.3	(4,-2,-2,1)
43.73	2.0700	8.3	(4,-1,-3,1)
43.73	2.0700	4.1	(1,3,-4,1)
45.86	1.9788	3.7	(2,-1,-1,3)
48.71	1.8694	7.6	(4,-2,-2,2)
48.71	1.8694	15.2	(2,2,-4,2)
51.72	1.7674	43.2	(3,-1,-2,3)
53.42	1.7153	8.3	(5,-1,-4,0)
53.42	1.7153	4.2	(1,4,-5,0)
54.34	1.6882	3.9	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.83716

eV/atom

Energy/atom

-40.22141

eV/atom

Energy above Hull

0.0583

eV/atom

Uncorrected Energy

-40.2214

eV/atom

Volume/atom

26.15

Å³

c/a Ratio

0.7268

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5446

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

22.1838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.746%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5125

smaller = more stable mixing

VEC

8.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.693

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295884

Reference Citation

The crystal structure and related material properties of Yb2Dy3Bi3C were obtained from the Materials Project database (MP-ID: mp-3295884, 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_Yb2Dy3Bi3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07653255
_cell_length_b   9.07653118
_cell_length_c   6.59634754
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Dy3Bi3C
_chemical_formula_sum   'Yb4 Dy6 Bi6 C2'
_cell_volume   470.62393642
_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
  Yb  Yb0  1  0.66666700  0.33333300  0.00000000  1.0
  Yb  Yb1  1  0.33333300  0.66666700  0.00000000  1.0
  Yb  Yb2  1  0.33333300  0.66666700  0.50000000  1.0
  Yb  Yb3  1  0.66666700  0.33333300  0.50000000  1.0
  Dy  Dy4  1  0.79245851  0.79245851  0.75000000  1.0
  Dy  Dy5  1  0.20754149  0.00000000  0.75000000  1.0
  Dy  Dy6  1  1.00000000  0.20754149  0.75000000  1.0
  Dy  Dy7  1  0.20754149  0.20754149  0.25000000  1.0
  Dy  Dy8  1  0.79245851  0.00000000  0.25000000  1.0
  Dy  Dy9  1  0.00000000  0.79245851  0.25000000  1.0
  Bi  Bi10  1  0.40039163  0.40039163  0.75000000  1.0
  Bi  Bi11  1  0.59960837  0.00000000  0.75000000  1.0
  Bi  Bi12  1  0.00000000  0.59960837  0.75000000  1.0
  Bi  Bi13  1  0.59960837  0.59960837  0.25000000  1.0
  Bi  Bi14  1  0.40039163  0.00000000  0.25000000  1.0
  Bi  Bi15  1  1.00000000  0.40039163  0.25000000  1.0
  C  C16  1  0.00000000  0.00000000  0.00000000  1.0
  C  C17  1  0.00000000  0.00000000  0.50000000  1.0

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