YbAl2Cu

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-977428 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

YbAl2Cu

MP-ID

mp-977428

Elements

Sites

Density

7.0014

g/cm³

Volume

206.73

Å³

Cell a

8.8173

Cell b

8.8173

Cell c

8.8173

α Angle

35.51

β Angle

35.51

γ Angle

35.51

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
10.72	8.2524	4.7	(1,1,1)
19.39	4.5775	14.4	(0,0,1)
19.39	4.5775	28.7	(1,0,0)
20.37	4.3594	4.7	(1,1,0)
21.54	4.1262	52.6	(2,2,2)
23.91	3.7217	9.4	(2,1,1)
31.77	2.8168	59.0	(3,2,2)
32.55	2.7508	2.6	(3,3,3)
33.32	2.6892	89.7	(1,0,-1)
33.32	2.6892	44.8	(1,-1,0)
34.81	2.5776	50.1	(3,3,2)
35.10	2.5568	1.6	(2,1,0)
38.84	2.3186	9.9	(1,1,-1)
38.84	2.3186	19.8	(1,-1,1)
39.37	2.2887	6.5	(2,0,0)
40.02	2.2529	50.0	(2,1,3)
40.02	2.2529	100.0	(3,2,1)
41.30	2.1861	1.5	(3,3,4)
41.30	2.1861	2.9	(4,3,3)
41.43	2.1797	2.6	(2,2,0)
41.43	2.1797	5.1	(2,0,2)
42.92	2.1074	1.6	(1,1,3)
42.92	2.1074	3.2	(3,1,1)
43.88	2.0631	9.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.49908

eV/atom

Energy/atom

-15.70918

eV/atom

Energy above Hull

0.0018

eV/atom

Uncorrected Energy

-15.7092

eV/atom

Volume/atom

17.23

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

K_VRH

68.224

GPa

G_VRH

42.706

GPa

Young's Modulus E

106.000

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.598

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.168

Lame λ

39.753

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

18.6802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.648%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2881

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnyt aaadsudm aaaetvzw aaafcdmj aaahazxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977428

Reference Citation

The crystal structure and related material properties of YbAl2Cu were obtained from the Materials Project database (MP-ID: mp-977428, 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_YbAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81730442
_cell_length_b   8.81730442
_cell_length_c   8.81730508
_cell_angle_alpha   35.51465307
_cell_angle_beta   35.51465307
_cell_angle_gamma   35.51464906
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbAl2Cu
_chemical_formula_sum   'Yb3 Al6 Cu3'
_cell_volume   206.73060125
_cell_formula_units_Z   3
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
  Yb  Yb1  1  0.14230066  0.14230066  0.14230066  1.0
  Yb  Yb2  1  0.85769934  0.85769934  0.85769934  1.0
  Al  Al3  1  0.07918517  0.58213779  0.58213779  1.0
  Al  Al4  1  0.58213779  0.07918517  0.58213779  1.0
  Al  Al5  1  0.58213779  0.58213779  0.07918517  1.0
  Al  Al6  1  0.41786221  0.41786221  0.92081483  1.0
  Al  Al7  1  0.41786221  0.92081483  0.41786221  1.0
  Al  Al8  1  0.92081483  0.41786221  0.41786221  1.0
  Cu  Cu9  1  0.33450198  0.33450198  0.33450198  1.0
  Cu  Cu10  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu11  1  0.66549802  0.66549802  0.66549802  1.0

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