Yb6Al13Os7W3

高熵材料 HEA

MP-ID: mp-3295272 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Yb6Al13Os7W3

MP-ID

mp-3295272

Elements

Sites

Density

10.8645

g/cm³

Volume

500.12

Å³

Cell a

8.9176

Cell b

8.9176

Cell c

8.9176

α Angle

59.88

β Angle

59.88

γ Angle

59.88

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
12.14	7.2876	21.4	(1,1,1)
12.17	7.2704	2.3	(0,0,1)
12.17	7.2704	4.5	(1,0,0)
14.06	6.3001	9.1	(1,1,0)
19.91	4.4588	3.9	(2,1,1)
19.95	4.4509	23.4	(1,0,-1)
23.39	3.8034	1.9	(2,2,1)
23.42	3.7985	2.1	(2,1,0)
23.42	3.7985	1.0	(2,0,1)
23.43	3.7960	8.2	(1,1,-1)
24.43	3.6438	6.0	(2,2,2)
24.49	3.6352	17.7	(2,0,0)
28.33	3.1500	23.3	(2,2,0)
28.33	3.1500	46.6	(2,0,2)
30.89	2.8947	11.7	(3,2,2)
30.93	2.8915	22.7	(3,1,1)
30.96	2.8883	21.4	(2,0,-1)
34.83	2.5758	13.1	(3,3,2)
34.89	2.5712	10.0	(3,1,0)
34.92	2.5697	13.4	(2,-1,-1)
37.01	2.4292	6.6	(3,3,3)
37.05	2.4267	12.1	(3,3,1)
37.08	2.4247	7.5	(3,2,0)
37.08	2.4247	3.8	(3,0,2)

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Energy Properties

Formation Energy/atom

-0.63039

eV/atom

Energy/atom

-29.30947

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3095

eV/atom

Volume/atom

17.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.448

Element Family

PostTransition-Noble

Solute Fraction

0.552

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5042

J/mol·K

Ω Parameter

3.7191

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4277

smaller = more stable mixing

VEC

6.793

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.156

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9114

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295272

Reference Citation

The crystal structure and related material properties of Yb6Al13Os7W3 were obtained from the Materials Project database (MP-ID: mp-3295272, 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_Yb6Al13Os7W3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91759857
_cell_length_b   8.91759854
_cell_length_c   8.91759933
_cell_angle_alpha   59.88259872
_cell_angle_beta   59.88259996
_cell_angle_gamma   59.88259050
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6Al13Os7W3
_chemical_formula_sum   'Yb6 Al13 Os7 W3'
_cell_volume   500.11557408
_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
  Yb  Yb0  1  0.70988558  0.70988558  0.28707866  1.0
  Yb  Yb1  1  0.29110562  0.71074033  0.29110562  1.0
  Yb  Yb2  1  0.71074033  0.29110562  0.29110562  1.0
  Yb  Yb3  1  0.29110562  0.29110562  0.71074033  1.0
  Yb  Yb4  1  0.70988558  0.28707866  0.70988558  1.0
  Yb  Yb5  1  0.28707866  0.70988558  0.70988558  1.0
  Al  Al6  1  0.88158490  0.88158490  0.88158490  1.0
  Al  Al7  1  0.11902986  0.11902986  0.64028801  1.0
  Al  Al8  1  0.11902986  0.64028801  0.11902986  1.0
  Al  Al9  1  0.64028801  0.11902986  0.11902986  1.0
  Al  Al10  1  0.12090454  0.12090454  0.12090454  1.0
  Al  Al11  1  0.67227741  0.67227741  0.99084571  1.0
  Al  Al12  1  0.67227741  0.99084571  0.67227741  1.0
  Al  Al13  1  0.99084571  0.67227741  0.67227741  1.0
  Al  Al14  1  0.66826823  0.66826823  0.66826823  1.0
  Al  Al15  1  0.32861797  0.32861797  0.01730759  1.0
  Al  Al16  1  0.32861797  0.01730759  0.32861797  1.0
  Al  Al17  1  0.01730759  0.32861797  0.32861797  1.0
  Al  Al18  1  0.32875619  0.32875619  0.32875619  1.0
  Os  Os19  1  0.00434097  0.00434097  0.00434097  1.0
  Os  Os20  1  0.99611610  0.99611610  0.49196757  1.0
  Os  Os21  1  0.50658109  0.99268598  0.50658109  1.0
  Os  Os22  1  0.99268598  0.50658109  0.50658109  1.0
  Os  Os23  1  0.50658109  0.50658109  0.99268598  1.0
  Os  Os24  1  0.99611610  0.49196757  0.99611610  1.0
  Os  Os25  1  0.49196757  0.99611610  0.99611610  1.0
  W  W26  1  0.87827173  0.87827173  0.36146461  1.0
  W  W27  1  0.87827173  0.36146461  0.87827173  1.0
  W  W28  1  0.36146461  0.87827173  0.87827173  1.0

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