CaEu2Ni7B2

高熵材料 HEA

MP-ID: mp-3293993 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CaEu2Ni7B2

MP-ID

mp-3293993

Elements

Sites

Density

7.9333

g/cm³

Volume

162.53

Å³

Cell a

7.7321

Cell b

7.7321

Cell c

7.7321

α Angle

38.71

β Angle

38.71

γ Angle

38.71

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
12.39	7.1434	41.3	(1,1,1)
20.43	4.3467	1.2	(1,0,0)
21.67	4.1010	6.6	(1,1,0)
26.07	3.4181	14.6	(1,1,2)
26.07	3.4181	29.3	(2,1,1)
35.01	2.5628	19.1	(1,0,-1)
35.01	2.5628	38.3	(1,-1,0)
35.62	2.5202	63.4	(2,3,2)
35.62	2.5202	31.7	(3,2,2)
37.28	2.4123	100.0	(2,1,0)
37.28	2.4123	20.0	(2,0,1)
37.78	2.3811	34.8	(3,3,3)
39.28	2.2935	25.2	(2,3,3)
39.28	2.2935	50.4	(3,3,2)
40.88	2.2077	74.0	(1,1,-1)
40.88	2.2077	37.0	(1,-1,1)
41.55	2.1733	23.3	(2,0,0)
41.55	2.1733	11.7	(0,2,0)
43.46	2.0822	40.4	(1,3,2)
43.46	2.0822	80.7	(3,2,1)
44.17	2.0505	7.4	(2,2,0)
44.17	2.0505	3.7	(2,0,2)
46.05	1.9709	6.0	(1,1,3)
46.05	1.9709	12.1	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.30964

eV/atom

Energy/atom

-15.53003

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5300

eV/atom

Volume/atom

13.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9387

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.085760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.583

Element Family

3d-TM

Solute Fraction

0.417

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

0.6402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3551

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.345

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293993

Reference Citation

The crystal structure and related material properties of CaEu2Ni7B2 were obtained from the Materials Project database (MP-ID: mp-3293993, 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_CaEu2Ni7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73206718
_cell_length_b   7.73206787
_cell_length_c   7.73206824
_cell_angle_alpha   38.71397687
_cell_angle_beta   38.71398501
_cell_angle_gamma   38.71397770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaEu2Ni7B2
_chemical_formula_sum   'Ca1 Eu2 Ni7 B2'
_cell_volume   162.52790870
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Eu  Eu1  1  0.85593745  0.85593745  0.85593745  1.0
  Eu  Eu2  1  0.14406255  0.14406255  0.14406255  1.0
  Ni  Ni3  1  0.44048220  0.92840393  0.44048220  1.0
  Ni  Ni4  1  0.44048220  0.44048220  0.92840393  1.0
  Ni  Ni5  1  0.92840393  0.44048220  0.44048220  1.0
  Ni  Ni6  1  0.55951780  0.07159607  0.55951780  1.0
  Ni  Ni7  1  0.55951780  0.55951780  0.07159607  1.0
  Ni  Ni8  1  0.07159607  0.55951780  0.55951780  1.0
  Ni  Ni9  1  0.50000000  0.50000000  0.50000000  1.0
  B  B10  1  0.66941911  0.66941911  0.66941911  1.0
  B  B11  1  0.33058089  0.33058089  0.33058089  1.0

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