Dy8Ho4Ni6Bi

高熵材料 HEA

MP-ID: mp-3295946 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Dy8Ho4Ni6Bi

MP-ID

mp-3295946

Elements

Sites

Density

9.2350

g/cm³

Volume

453.27

Å³

Cell a

8.3816

Cell b

8.3816

Cell c

8.3816

α Angle

109.44

β Angle

109.50

γ Angle

109.47

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
18.33	4.8408	2.2	(1,-1,-1)
18.33	4.8393	1.8	(1,1,-1)
18.34	4.8373	1.9	(1,-1,1)
22.50	3.9512	1.6	(1,1,0)
22.51	3.9504	1.1	(2,-1,0)
26.04	3.4224	3.7	(0,2,0)
26.04	3.4217	3.6	(0,0,2)
26.05	3.4212	3.5	(2,0,0)
29.17	3.0615	34.3	(1,-2,-1)
29.17	3.0614	5.0	(1,-1,-2)
29.18	3.0607	5.1	(1,2,-1)
29.18	3.0605	34.3	(2,1,-1)
29.19	3.0596	34.8	(1,-1,2)
29.19	3.0595	4.7	(2,-1,1)
32.04	2.7939	100.0	(1,1,1)
34.67	2.5872	76.7	(0,2,1)
34.68	2.5869	6.7	(0,1,2)
34.68	2.5869	1.6	(1,2,0)
34.68	2.5869	4.9	(3,0,-2)
34.68	2.5865	19.3	(2,1,0)
34.68	2.5865	57.8	(3,0,-1)
34.69	2.5863	77.0	(1,0,2)
34.69	2.5861	7.0	(2,0,1)
37.15	2.4204	12.7	(2,-2,-2)

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Energy Properties

Formation Energy/atom

-0.42042

eV/atom

Energy/atom

-27.67160

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-27.6716

eV/atom

Volume/atom

23.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1433

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.421

Element Family

Lanthanide

Solute Fraction

0.579

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0700

J/mol·K

Ω Parameter

20.7864

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3396

smaller = more stable mixing

VEC

9.947

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.798

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8737

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295946

Reference Citation

The crystal structure and related material properties of Dy8Ho4Ni6Bi were obtained from the Materials Project database (MP-ID: mp-3295946, 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_Dy8Ho4Ni6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38160981
_cell_length_b   8.38160932
_cell_length_c   8.38160970
_cell_angle_alpha   109.44278428
_cell_angle_beta   109.50186540
_cell_angle_gamma   109.46901247
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy8Ho4Ni6Bi
_chemical_formula_sum   'Dy8 Ho4 Ni6 Bi1'
_cell_volume   453.27347723
_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
  Dy  Dy0  1  0.81165602  0.69235734  0.50401436  1.0
  Dy  Dy1  1  0.18834398  0.30764266  0.49598564  1.0
  Dy  Dy2  1  0.18834398  0.69235734  0.88070133  1.0
  Dy  Dy3  1  0.81165602  0.30764266  0.11929867  1.0
  Dy  Dy4  1  0.69227271  0.50396446  0.81168875  1.0
  Dy  Dy5  1  0.30772729  0.49603554  0.18831125  1.0
  Dy  Dy6  1  0.69227271  0.88058395  0.18831125  1.0
  Dy  Dy7  1  0.30772729  0.11941605  0.81168875  1.0
  Ho  Ho8  1  0.50351765  0.81182380  0.69169185  1.0
  Ho  Ho9  1  0.49648235  0.18817620  0.30830815  1.0
  Ho  Ho10  1  0.12013095  0.81182380  0.30830815  1.0
  Ho  Ho11  1  0.87986905  0.18817620  0.69169185  1.0
  Ni  Ni12  1  0.87601387  0.37601387  0.50000000  1.0
  Ni  Ni13  1  0.12398613  0.62398613  0.50000000  1.0
  Ni  Ni14  1  0.37585400  0.50000000  0.87585400  1.0
  Ni  Ni15  1  0.62414600  0.50000000  0.12414600  1.0
  Ni  Ni16  1  0.50000000  0.87657536  0.37657536  1.0
  Ni  Ni17  1  0.50000000  0.12342464  0.62342464  1.0
  Bi  Bi18  1  0.00000000  0.00000000  0.00000000  1.0

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