LaEr(Ni4B)2

高熵材料 HEA

MP-ID: mp-3294008 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LaEr(Ni4B)2

MP-ID

mp-3294008

Elements

Sites

Density

8.9080

g/cm³

Volume

148.63

Å³

Cell a

4.9688

Cell b

4.9688

Cell c

6.9514

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
12.73	6.9514	1.8	(0,0,0,1)
20.64	4.3031	16.0	(1,0,-1,0)
24.33	3.6588	5.4	(1,0,-1,1)
25.63	3.4757	5.5	(0,0,0,2)
33.13	2.7039	86.3	(1,0,-1,2)
33.13	2.7039	43.1	(1,-1,0,2)
36.16	2.4844	15.1	(1,1,-2,0)
36.16	2.4844	30.2	(2,-1,-1,0)
38.48	2.3395	3.9	(1,1,-2,1)
38.48	2.3395	7.7	(2,-1,-1,1)
38.87	2.3172	18.4	(0,0,0,3)
41.99	2.1516	75.6	(2,0,-2,0)
41.99	2.1516	37.8	(2,-2,0,0)
44.06	2.0554	13.5	(2,0,-2,1)
44.06	2.0554	6.8	(2,-2,0,1)
44.40	2.0402	11.6	(1,0,-1,3)
44.40	2.0402	5.8	(1,-1,0,3)
44.84	2.0212	50.0	(1,1,-2,2)
44.84	2.0212	100.0	(2,-1,-1,2)
49.85	1.8294	1.8	(2,0,-2,2)
52.67	1.7379	17.8	(0,0,0,4)
56.59	1.6264	1.9	(3,-1,-2,0)
57.16	1.6114	8.1	(1,0,-1,4)
58.54	1.5767	6.1	(2,0,-2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.45997

eV/atom

Energy/atom

-14.97803

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9780

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

1.3990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

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

0.4847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.138%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2908

smaller = more stable mixing

VEC

8.417

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)

aaahfkuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294008

Reference Citation

The crystal structure and related material properties of LaEr(Ni4B)2 were obtained from the Materials Project database (MP-ID: mp-3294008, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LaEr(Ni4B)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96880036
_cell_length_b   4.96880043
_cell_length_c   6.95143559
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998649
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaEr(Ni4B)2
_chemical_formula_sum   'La1 Er1 Ni8 B2'
_cell_volume   148.63062203
_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
  Er  Er1  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  0.29660757  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.29660757  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.29660757  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.70339243  1.0
  Ni  Ni8  1  0.50000000  0.50000000  0.70339243  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.70339243  1.0
  B  B10  1  0.66666700  0.33333300  0.50000000  1.0
  B  B11  1  0.33333300  0.66666700  0.50000000  1.0

Get direct link