YbPa2AlZn10

高熵材料 HEA

MP-ID: mp-3295378 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

YbPa2AlZn10

MP-ID

mp-3295378

Elements

Sites

Density

8.8986

g/cm³

Volume

245.61

Å³

Cell a

4.2940

Cell b

8.0553

Cell c

8.0553

α Angle

68.64

β Angle

74.54

γ Angle

74.54

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
14.06	6.2968	12.9	(0,1,1)
19.54	4.5419	7.5	(0,1,-1)
22.91	3.8821	34.1	(1,1,0)
23.34	3.8106	18.6	(0,2,1)
24.16	3.6836	7.6	(0,2,0)
26.98	3.3045	2.0	(1,2,1)
29.76	3.0017	21.2	(1,2,2)
34.67	2.5875	19.7	(0,3,1)
35.86	2.5042	100.0	(1,3,1)
36.30	2.4746	23.6	(1,-1,2)
36.30	2.4746	23.6	(1,2,-1)
36.59	2.4558	35.1	(0,3,0)
36.75	2.4453	33.1	(1,3,2)
37.04	2.4272	2.6	(0,2,3)
37.04	2.4272	2.6	(0,3,2)
39.11	2.3031	6.2	(1,0,3)
39.11	2.3031	18.5	(1,3,0)
39.69	2.2709	9.7	(0,2,-2)
41.57	2.1726	6.9	(1,3,3)
41.57	2.1726	6.9	(1,-2,-2)
42.09	2.1470	40.1	(2,1,1)
43.10	2.0989	16.3	(0,3,3)
44.59	2.0321	1.6	(2,2,2)
45.77	1.9825	7.2	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.24422

eV/atom

Energy/atom

-20.67847

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6785

eV/atom

Volume/atom

17.54

Å³

c/a Ratio

1.8760

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0922

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.714

Element Family

3d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4438

J/mol·K

Ω Parameter

32.9300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.512%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1445

smaller = more stable mixing

VEC

11.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.204

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6458

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295378

Reference Citation

The crystal structure and related material properties of YbPa2AlZn10 were obtained from the Materials Project database (MP-ID: mp-3295378, 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_YbPa2AlZn10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29395790
_cell_length_b   8.05530524
_cell_length_c   8.05530579
_cell_angle_alpha   68.64307762
_cell_angle_beta   74.54211962
_cell_angle_gamma   74.54212219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPa2AlZn10
_chemical_formula_sum   'Yb1 Pa2 Al1 Zn10'
_cell_volume   245.60854400
_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
  Pa  Pa1  1  0.70128865  0.29871135  0.29871135  1.0
  Pa  Pa2  1  0.29871135  0.70128865  0.70128865  1.0
  Al  Al3  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn4  1  0.50000000  0.69301119  0.30698881  1.0
  Zn  Zn5  1  0.50000000  0.30698881  0.69301119  1.0
  Zn  Zn6  1  0.65931661  0.70387639  0.97748940  1.0
  Zn  Zn7  1  0.34068339  0.29612361  0.02251060  1.0
  Zn  Zn8  1  0.65931661  0.97748940  0.70387639  1.0
  Zn  Zn9  1  0.34068339  0.02251060  0.29612361  1.0
  Zn  Zn10  1  0.85844555  0.41886156  0.86424634  1.0
  Zn  Zn11  1  0.14155445  0.58113844  0.13575366  1.0
  Zn  Zn12  1  0.85844555  0.86424634  0.41886156  1.0
  Zn  Zn13  1  0.14155445  0.13575366  0.58113844  1.0

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