EuNi4B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103796 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

EuNi4B

MP-ID

mp-1103796

Elements

Sites

Density

8.5728

g/cm³

Volume

154.01

Å³

Cell a

5.0739

Cell b

5.0756

Cell c

6.9046

α Angle

90.00

β Angle

90.00

γ Angle

119.99

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
20.20	4.3961	5.4	(0,1,-1,0)
20.21	4.3946	10.8	(1,0,-1,0)
25.81	3.4523	4.8	(0,0,0,2)
32.99	2.7151	42.7	(0,1,-1,2)
32.99	2.7148	85.4	(1,0,-1,2)
35.37	2.5378	31.2	(1,1,-2,0)
35.38	2.5370	15.6	(2,-1,-1,0)
37.77	2.3820	11.5	(1,1,-2,1)
37.78	2.3813	5.7	(2,-1,-1,1)
39.14	2.3015	18.7	(0,0,0,3)
41.06	2.1980	38.6	(0,2,-2,0)
41.08	2.1973	77.2	(2,0,-2,0)
43.19	2.0945	4.7	(0,2,-2,1)
43.21	2.0938	9.3	(2,0,-2,1)
44.30	2.0448	100.0	(1,1,-2,2)
44.31	2.0443	50.0	(2,-1,-1,2)
44.43	2.0390	3.7	(0,1,-1,3)
44.43	2.0389	7.5	(1,0,-1,3)
49.15	1.8537	1.9	(2,0,-2,2)
53.05	1.7262	17.6	(0,0,0,4)
57.35	1.6067	2.4	(0,1,-1,4)
57.35	1.6067	4.9	(1,0,-1,4)
58.02	1.5896	3.6	(0,2,-2,3)
58.03	1.5893	7.2	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.30724

eV/atom

Energy/atom

-6.98858

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9886

eV/atom

Volume/atom

12.83

Å³

c/a Ratio

1.3608

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.4533

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.087350

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.5604

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2784

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefzxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103796

Reference Citation

The crystal structure and related material properties of EuNi4B were obtained from the Materials Project database (MP-ID: mp-1103796, 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_EuNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07389838
_cell_length_b   5.07557901
_cell_length_c   6.90463400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98904615
_symmetry_Int_Tables_number   1
_chemical_formula_structural   EuNi4B
_chemical_formula_sum   'Eu2 Ni8 B2'
_cell_volume   154.00916920
_cell_formula_units_Z   2
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
  Eu  Eu0  1  0.99997700  0.00000000  0.00000000  1.0
  Eu  Eu1  1  0.99998900  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.33326300  0.66659700  0.00000000  1.0
  Ni  Ni3  1  0.66666500  0.33340300  0.00000000  1.0
  Ni  Ni4  1  0.49998700  0.00000000  0.29454700  1.0
  Ni  Ni5  1  0.49999500  0.50000600  0.29452300  1.0
  Ni  Ni6  1  0.99998900  0.49999400  0.29452300  1.0
  Ni  Ni7  1  0.49998700  0.00000000  0.70545300  1.0
  Ni  Ni8  1  0.49999500  0.50000600  0.70547700  1.0
  Ni  Ni9  1  0.99998900  0.49999400  0.70547700  1.0
  B  B10  1  0.33332800  0.66669000  0.50000000  1.0
  B  B11  1  0.66663800  0.33331000  0.50000000  1.0

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