CaYb2Zn11

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295412 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

CaYb2Zn11

MP-ID

mp-3295412

Elements

Sites

Density

7.4862

g/cm³

Volume

245.25

Å³

Cell a

4.3167

Cell b

8.1187

Cell c

8.1187

α Angle

65.29

β Angle

74.58

γ Angle

74.58

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
12.19	7.2592	35.0	(0,1,0)
13.65	6.4866	26.2	(0,1,1)
21.70	4.0959	3.1	(1,1,1)
22.97	3.8720	6.0	(1,1,0)
24.53	3.6296	14.3	(0,2,0)
26.82	3.3247	14.2	(1,2,1)
29.23	3.0551	9.4	(1,2,2)
29.23	3.0551	9.4	(1,-1,-1)
34.41	2.6064	13.4	(0,1,3)
34.41	2.6064	13.4	(0,3,1)
35.84	2.5056	100.0	(1,3,1)
36.10	2.4878	12.4	(0,3,2)
36.13	2.4863	13.0	(1,3,2)
36.13	2.4863	13.0	(1,-1,-2)
37.16	2.4197	26.9	(0,3,0)
37.18	2.4184	48.8	(1,2,-1)
39.78	2.2660	18.0	(1,0,3)
39.78	2.2660	53.9	(1,3,0)
40.57	2.2238	19.6	(1,3,3)
40.57	2.2238	19.6	(1,-2,-2)
41.23	2.1897	5.5	(0,2,-2)
41.78	2.1622	21.9	(0,3,3)
41.85	2.1583	59.1	(2,1,1)
43.76	2.0688	3.2	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.33464

eV/atom

Energy/atom

-13.05704

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0570

eV/atom

Volume/atom

17.52

Å³

c/a Ratio

1.8808

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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 · 0.786

Element Family

3d-TM

Solute Fraction

0.214

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6560

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4538

J/mol·K

Ω Parameter

0.7788

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.135%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2403

smaller = more stable mixing

VEC

11.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.466

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5971

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295412

Reference Citation

The crystal structure and related material properties of CaYb2Zn11 were obtained from the Materials Project database (MP-ID: mp-3295412, 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_CaYb2Zn11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31667626
_cell_length_b   8.11867689
_cell_length_c   8.11867729
_cell_angle_alpha   65.28854545
_cell_angle_beta   74.58261554
_cell_angle_gamma   74.58261827
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYb2Zn11
_chemical_formula_sum   'Ca1 Yb2 Zn11'
_cell_volume   245.24907739
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.70280719  0.29719281  0.29719281  1.0
  Yb  Yb2  1  0.29719281  0.70280719  0.70280719  1.0
  Zn  Zn3  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn4  1  0.50000000  0.68516241  0.31483759  1.0
  Zn  Zn5  1  0.50000000  0.31483759  0.68516241  1.0
  Zn  Zn6  1  0.66598632  0.68912247  0.97890490  1.0
  Zn  Zn7  1  0.33401368  0.31087753  0.02109510  1.0
  Zn  Zn8  1  0.66598632  0.97890490  0.68912247  1.0
  Zn  Zn9  1  0.33401368  0.02109510  0.31087753  1.0
  Zn  Zn10  1  0.86566021  0.42445385  0.84422574  1.0
  Zn  Zn11  1  0.13433979  0.57554615  0.15577426  1.0
  Zn  Zn12  1  0.86566021  0.84422574  0.42445385  1.0
  Zn  Zn13  1  0.13433979  0.15577426  0.57554615  1.0

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