Y6CoBi2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-30921 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Y6CoBi2

MP-ID

mp-30921

Elements

Sites

Density

6.6349

g/cm³

Volume

252.86

Å³

Cell a

8.4214

Cell b

8.4214

Cell c

4.1170

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
12.14	7.2931	8.6	(1,0,-1,0)
21.10	4.2107	33.3	(2,-1,-1,0)
21.58	4.1170	15.7	(0,0,0,1)
24.41	3.6466	2.5	(2,0,-2,0)
24.83	3.5852	5.9	(1,0,-1,1)
30.36	2.9437	100.0	(2,-1,-1,1)
32.48	2.7565	48.1	(3,-1,-2,0)
32.81	2.7298	67.4	(2,0,-2,1)
36.98	2.4310	45.4	(3,0,-3,0)
39.34	2.2905	47.5	(3,-1,-2,1)
42.96	2.1053	11.1	(4,-2,-2,0)
43.22	2.0933	6.6	(3,0,-3,1)
43.99	2.0585	21.4	(0,0,0,2)
44.81	2.0227	6.9	(4,-1,-3,0)
48.57	1.8745	8.6	(4,-2,-2,1)
49.27	1.8493	7.8	(2,-1,-1,2)
50.26	1.8155	6.6	(4,-1,-3,1)
50.26	1.8155	3.3	(4,-3,-1,1)
54.87	1.6732	1.2	(5,-2,-3,0)
55.73	1.6494	20.5	(3,-1,-2,2)
57.95	1.5915	17.2	(5,-1,-4,0)
58.78	1.5710	23.7	(3,0,-3,2)
59.65	1.5500	8.4	(3,2,-5,1)
59.65	1.5500	16.8	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.44815

eV/atom

Energy/atom

-6.44459

eV/atom

Energy above Hull

0.0209

eV/atom

Uncorrected Energy

-6.4446

eV/atom

Volume/atom

28.10

Å³

c/a Ratio

0.4889

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4218

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005620

μB/Å³

Elastic Properties

K_VRH

56.904

GPa

G_VRH

8.761

GPa

Young's Modulus E

25.000

GPa

Poisson Ratio ν

0.427

Pugh Ratio K/G

6.495

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

121.103

Lame λ

51.063

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.4320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.451%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3572

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.774

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadddlh aaadncfn aaadsyby aaaetwxg aaafcdfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30921

Reference Citation

The crystal structure and related material properties of Y6CoBi2 were obtained from the Materials Project database (MP-ID: mp-30921, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Y6CoBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42135357
_cell_length_b   8.42135357
_cell_length_c   4.11703100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999661
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6CoBi2
_chemical_formula_sum   'Y6 Co1 Bi2'
_cell_volume   252.85909930
_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
  Y  Y0  1  0.23210100  0.00000000  0.00000000  1.0
  Y  Y1  1  0.00000000  0.60517100  0.50000000  1.0
  Y  Y2  1  0.39482900  0.39482900  0.50000000  1.0
  Y  Y3  1  0.76789900  0.76789900  0.00000000  1.0
  Y  Y4  1  0.00000000  0.23210100  0.00000000  1.0
  Y  Y5  1  0.60517100  0.00000000  0.50000000  1.0
  Co  Co6  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi7  1  0.33333300  0.66666700  0.00000000  1.0
  Bi  Bi8  1  0.66666700  0.33333300  0.00000000  1.0

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