Yb(ZnAg)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3251300 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Yb(ZnAg)6

MP-ID

mp-3251300

Elements

Sites

Density

9.3533

g/cm³

Volume

215.30

Å³

Cell a

6.9691

Cell b

6.9691

Cell c

6.9691

α Angle

98.30

β Angle

97.25

γ Angle

136.84

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
19.27	4.6065	5.1	(1,-1,1)
19.87	4.4686	1.5	(0,1,0)
27.92	3.1951	8.7	(1,0,-2)
30.72	2.9103	18.9	(2,-2,1)
30.99	2.8859	1.9	(2,-2,-1)
34.03	2.6345	38.3	(1,-2,2)
34.30	2.6141	81.3	(1,-2,-1)
35.01	2.5634	43.1	(1,1,-1)
39.11	2.3033	47.5	(2,-2,2)
39.51	2.2809	18.6	(2,-3,1)
39.51	2.2809	55.7	(0,1,-3)
39.54	2.2791	30.2	(2,-2,-2)
39.64	2.2735	100.0	(2,-3,0)
40.26	2.2399	55.8	(0,2,-2)
40.37	2.2343	38.6	(0,2,0)
41.82	2.1601	13.2	(3,-3,0)
44.05	2.0557	7.6	(3,-3,1)
44.05	2.0557	7.6	(1,-1,3)
44.24	2.0473	17.8	(2,-3,2)
44.34	2.0428	18.8	(3,-3,-1)
44.61	2.0313	1.5	(2,-3,-1)
44.61	2.0313	4.6	(1,-2,-2)
45.10	2.0103	57.4	(3,-1,-1)
47.25	1.9236	8.5	(1,-3,2)

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Energy Properties

Formation Energy/atom

-0.15587

eV/atom

Energy/atom

-16.93497

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9350

eV/atom

Volume/atom

16.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.4431

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2278

smaller = more stable mixing

VEC

11.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.112

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251300

Reference Citation

The crystal structure and related material properties of Yb(ZnAg)6 were obtained from the Materials Project database (MP-ID: mp-3251300, 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_Yb(ZnAg)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96909404
_cell_length_b   6.96909445
_cell_length_c   6.96909413
_cell_angle_alpha   98.30276343
_cell_angle_beta   97.24856918
_cell_angle_gamma   136.83795104
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(ZnAg)6
_chemical_formula_sum   'Yb1 Zn6 Ag6'
_cell_volume   215.29659208
_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  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn3  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn4  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn5  1  0.72674538  0.50000000  0.22674538  1.0
  Zn  Zn6  1  0.27325462  0.50000000  0.77325462  1.0
  Ag  Ag7  1  0.00000000  0.34684411  0.34684411  1.0
  Ag  Ag8  1  1.00000000  0.65315589  0.65315589  1.0
  Ag  Ag9  1  0.65464783  1.00000000  0.65464783  1.0
  Ag  Ag10  1  0.34535217  0.00000000  0.34535217  1.0
  Ag  Ag11  1  0.50000000  0.30490231  0.80490231  1.0
  Ag  Ag12  1  0.50000000  0.69509769  0.19509769  1.0

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