Yb3AlSb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292753 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Yb3AlSb3

MP-ID

mp-3292753

Elements

Sites

Density

7.4841

g/cm³

Volume

808.85

Å³

Cell a

4.4799

Cell b

12.7774

Cell c

14.1306

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
9.33	9.4774	2.9	(0,1,1)
13.86	6.3887	5.8	(0,2,0)
18.73	4.7387	5.2	(0,2,2)
20.09	4.4195	11.6	(0,1,3)
20.80	4.2704	30.9	(1,0,1)
21.79	4.0779	6.7	(0,3,1)
21.95	4.0502	18.3	(1,1,1)
23.47	3.7912	5.6	(0,2,3)
24.27	3.6680	6.1	(1,2,0)
24.40	3.6476	4.5	(0,3,2)
25.08	3.5503	4.2	(1,2,1)
25.21	3.5327	10.3	(0,0,4)
26.17	3.4049	6.5	(0,1,4)
27.40	3.2554	11.2	(1,2,2)
27.48	3.2461	11.6	(1,0,3)
27.93	3.1943	1.7	(0,4,0)
28.25	3.1591	36.9	(0,3,3)
28.37	3.1462	62.7	(1,1,3)
28.65	3.1157	19.9	(0,4,1)
28.88	3.0915	31.1	(0,2,4)
29.62	3.0156	71.4	(1,3,1)
30.72	2.9107	30.9	(0,4,2)
30.90	2.8940	100.0	(1,2,3)
31.63	2.8286	1.0	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.66987

eV/atom

Energy/atom

-28.30404

eV/atom

Energy above Hull

0.4204

eV/atom

Uncorrected Energy

-28.3040

eV/atom

Volume/atom

28.89

Å³

c/a Ratio

3.1542

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5961

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

2.1113

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.588%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4399

smaller = more stable mixing

VEC

8.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.918

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.295

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.429

Related Tasks

Related computation task IDs (1)

aaahfiyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292753

Reference Citation

The crystal structure and related material properties of Yb3AlSb3 were obtained from the Materials Project database (MP-ID: mp-3292753, 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_Yb3AlSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47988002
_cell_length_b   12.77734987
_cell_length_c   14.13058602
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3AlSb3
_chemical_formula_sum   'Yb12 Al4 Sb12'
_cell_volume   808.84879450
_cell_formula_units_Z   4
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  0.25000000  0.05937130  0.88833627  1.0
  Yb  Yb1  1  0.75000000  0.94062870  0.11166373  1.0
  Yb  Yb2  1  0.25000000  0.55937130  0.61166373  1.0
  Yb  Yb3  1  0.75000000  0.44062870  0.38833627  1.0
  Yb  Yb4  1  0.25000000  0.84881166  0.49544111  1.0
  Yb  Yb5  1  0.75000000  0.15118834  0.50455889  1.0
  Yb  Yb6  1  0.25000000  0.34881166  0.00455889  1.0
  Yb  Yb7  1  0.75000000  0.65118834  0.99544111  1.0
  Yb  Yb8  1  0.75000000  0.22747513  0.22125612  1.0
  Yb  Yb9  1  0.25000000  0.77252487  0.77874388  1.0
  Yb  Yb10  1  0.75000000  0.72747513  0.27874388  1.0
  Yb  Yb11  1  0.25000000  0.27252487  0.72125612  1.0
  Al  Al12  1  0.25000000  0.06666412  0.29721378  1.0
  Al  Al13  1  0.75000000  0.93333588  0.70278622  1.0
  Al  Al14  1  0.25000000  0.56666412  0.20278622  1.0
  Al  Al15  1  0.75000000  0.43333588  0.79721378  1.0
  Sb  Sb16  1  0.25000000  0.25685986  0.38104513  1.0
  Sb  Sb17  1  0.75000000  0.74314014  0.61895487  1.0
  Sb  Sb18  1  0.25000000  0.75685986  0.11895487  1.0
  Sb  Sb19  1  0.75000000  0.24314014  0.88104513  1.0
  Sb  Sb20  1  0.25000000  0.11324066  0.10950954  1.0
  Sb  Sb21  1  0.75000000  0.88675934  0.89049046  1.0
  Sb  Sb22  1  0.25000000  0.61324066  0.39049046  1.0
  Sb  Sb23  1  0.75000000  0.38675934  0.60950954  1.0
  Sb  Sb24  1  0.25000000  0.04071463  0.64812595  1.0
  Sb  Sb25  1  0.75000000  0.95928537  0.35187405  1.0
  Sb  Sb26  1  0.25000000  0.54071463  0.85187405  1.0
  Sb  Sb27  1  0.75000000  0.45928537  0.14812595  1.0

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