LaYb(Ni4B)2

高熵材料 HEA

MP-ID: mp-3294831 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LaYb(Ni4B)2

MP-ID

mp-3294831

Elements

Sites

Density

9.0839

g/cm³

Volume

146.81

Å³

Cell a

4.9726

Cell b

4.9726

Cell c

6.8560

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.91	6.8560	2.2	(0,0,0,1)
20.63	4.3064	11.9	(1,0,-1,0)
24.41	3.6467	4.0	(1,0,-1,1)
25.99	3.4280	4.3	(0,0,0,2)
33.41	2.6820	85.9	(1,0,-1,2)
36.13	2.4863	31.4	(2,-1,-1,0)
38.52	2.3373	4.9	(1,1,-2,1)
38.52	2.3373	2.5	(2,-1,-1,1)
39.43	2.2853	12.3	(0,0,0,3)
41.96	2.1532	77.3	(2,0,-2,0)
44.08	2.0543	5.1	(0,2,-2,1)
44.08	2.0543	10.2	(2,0,-2,1)
44.90	2.0187	12.5	(1,0,-1,3)
45.04	2.0126	100.0	(2,-1,-1,2)
50.02	1.8233	1.3	(2,0,-2,2)
53.46	1.7140	10.6	(0,0,0,4)
56.54	1.6277	1.4	(2,1,-3,0)
57.91	1.5925	6.0	(1,0,-1,4)
58.93	1.5672	2.1	(0,2,-2,3)
58.93	1.5672	4.3	(2,0,-2,3)
63.24	1.4703	9.1	(1,2,-3,2)
63.24	1.4703	18.2	(3,-1,-2,2)
64.97	1.4355	1.9	(0,3,-3,0)
64.97	1.4355	3.7	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.46517

eV/atom

Energy/atom

-15.20022

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2002

eV/atom

Volume/atom

12.23

Å³

c/a Ratio

1.3788

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.4688

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.138%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3152

smaller = more stable mixing

VEC

8.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.239

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294831

Reference Citation

The crystal structure and related material properties of LaYb(Ni4B)2 were obtained from the Materials Project database (MP-ID: mp-3294831, 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

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Raw CIF Data

# generated using pymatgen
data_LaYb(Ni4B)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97254737
_cell_length_b   4.97254810
_cell_length_c   6.85595915
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYb(Ni4B)2
_chemical_formula_sum   'La1 Yb1 Ni8 B2'
_cell_volume   146.81039118
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni3  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.29943485  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.29943485  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.29943485  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.70056515  1.0
  Ni  Ni8  1  0.50000000  0.50000000  0.70056515  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.70056515  1.0
  B  B10  1  0.66666700  0.33333300  0.50000000  1.0
  B  B11  1  0.33333300  0.66666700  0.50000000  1.0

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