DyNiB4Os3

高熵材料 HEA

MP-ID: mp-3294021 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

DyNiB4Os3

MP-ID

mp-3294021

Elements

Sites

Density

12.8310

g/cm³

Volume

216.16

Å³

Cell a

7.5122

Cell b

7.2156

Cell c

3.9918

α Angle

90.00

β Angle

90.00

γ Angle

87.44

Space Group

Point Group

Crystal System

Monoclinic

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
11.79	7.5047	11.3	(1,0,0)
12.28	7.2084	9.6	(0,1,0)
16.67	5.3187	7.1	(1,1,0)
17.44	5.0865	32.2	(1,-1,0)
22.27	3.9918	2.8	(0,0,1)
23.71	3.7524	6.5	(2,0,0)
24.70	3.6042	3.1	(0,2,0)
25.27	3.5243	9.4	(1,0,1)
25.51	3.4921	21.6	(0,1,1)
26.96	3.3071	2.8	(1,2,0)
27.28	3.2692	2.4	(2,-1,0)
27.94	3.1938	7.0	(1,-2,0)
27.95	3.1926	14.1	(1,1,1)
28.42	3.1402	46.3	(1,-1,1)
32.76	2.7340	4.6	(2,0,1)
33.50	2.6751	5.3	(0,2,1)
34.71	2.5844	5.4	(2,1,1)
35.24	2.5466	94.6	(1,2,1)
35.29	2.5432	11.7	(2,-2,0)
35.49	2.5292	100.0	(2,-1,1)
36.01	2.4938	4.7	(1,-2,1)
37.43	2.4028	1.4	(0,3,0)
37.53	2.3967	59.1	(3,1,0)
38.62	2.3313	10.7	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.48782

eV/atom

Energy/atom

-26.29944

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2994

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

0.5314

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

1.4200

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.070%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2870

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.958

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294021

Reference Citation

The crystal structure and related material properties of DyNiB4Os3 were obtained from the Materials Project database (MP-ID: mp-3294021, 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_DyNiB4Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51223464
_cell_length_b   7.21558168
_cell_length_c   3.99177098
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   87.44059611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyNiB4Os3
_chemical_formula_sum   'Dy2 Ni2 B8 Os6'
_cell_volume   216.15867294
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.01584399  1.0
  Dy  Dy1  1  0.50000000  0.50000000  0.61403924  1.0
  Ni  Ni2  1  0.13445747  0.38401974  0.88020750  1.0
  Ni  Ni3  1  0.86554253  0.61598026  0.88020750  1.0
  B  B4  1  0.67415349  0.78077638  0.10463162  1.0
  B  B5  1  0.32584651  0.21922362  0.10463162  1.0
  B  B6  1  0.27976185  0.83630707  0.60199439  1.0
  B  B7  1  0.72023815  0.16369293  0.60199439  1.0
  B  B8  1  0.84430699  0.68925800  0.38205450  1.0
  B  B9  1  0.15569301  0.31074200  0.38205450  1.0
  B  B10  1  0.20291233  0.67040855  0.88126759  1.0
  B  B11  1  0.79708767  0.32959145  0.88126759  1.0
  Os  Os12  1  0.87908164  0.36798193  0.37433918  1.0
  Os  Os13  1  0.12091836  0.63201807  0.37433918  1.0
  Os  Os14  1  0.34619091  0.11640805  0.60650868  1.0
  Os  Os15  1  0.65380909  0.88359195  0.60650868  1.0
  Os  Os16  1  0.60384427  0.15142552  0.10405643  1.0
  Os  Os17  1  0.39615573  0.84857448  0.10405643  1.0

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