Dy6Lu4In7Hg

高熵材料 HEA

MP-ID: mp-3294122 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Dy6Lu4In7Hg

MP-ID

mp-3294122

Elements

Sites

Density

9.2808

g/cm³

Volume

479.36

Å³

Cell a

9.1510

Cell b

9.1510

Cell c

6.6099

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
17.47	5.0761	1.1	(1,0,-1,1)
19.40	4.5755	3.5	(2,-1,-1,0)
23.65	3.7621	3.6	(2,-1,-1,1)
26.98	3.3050	4.0	(0,0,0,2)
32.83	2.7283	29.0	(3,-1,-2,1)
33.45	2.6791	100.0	(2,-1,-1,2)
33.94	2.6417	80.8	(3,0,-3,0)
39.39	2.2878	1.7	(4,-2,-2,0)
43.38	2.0857	9.0	(4,-1,-3,1)
43.88	2.0635	1.1	(3,0,-3,2)
48.39	1.8811	29.6	(4,-2,-2,2)
51.49	1.7749	5.4	(2,1,-3,3)
51.49	1.7749	2.7	(3,-1,-2,3)
52.18	1.7530	6.8	(5,-2,-3,1)
52.95	1.7294	3.3	(5,-1,-4,0)
53.96	1.6993	2.1	(4,0,-4,2)
55.62	1.6525	8.8	(0,0,0,4)
59.40	1.5561	3.4	(4,-1,-3,3)
60.41	1.5323	23.2	(5,-1,-4,2)
60.72	1.5252	8.0	(6,-3,-3,0)
63.71	1.4607	8.0	(6,-2,-4,1)
66.70	1.4023	3.3	(5,-2,-3,3)
66.77	1.4010	22.5	(3,0,-3,4)
67.29	1.3915	8.1	(6,-1,-5,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.55578

eV/atom

Energy/atom

-31.20180

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2018

eV/atom

Volume/atom

26.63

Å³

c/a Ratio

0.7223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0441

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.389

Element Family

PostTransition-Noble

Solute Fraction

0.611

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2283

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2122

J/mol·K

Ω Parameter

14.7377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.573%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2867

smaller = more stable mixing

VEC

5.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.809

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8860

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294122

Reference Citation

The crystal structure and related material properties of Dy6Lu4In7Hg were obtained from the Materials Project database (MP-ID: mp-3294122, 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_Dy6Lu4In7Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15102360
_cell_length_b   9.15102396
_cell_length_c   6.60989366
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy6Lu4In7Hg
_chemical_formula_sum   'Dy6 Lu4 In7 Hg1'
_cell_volume   479.36296450
_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  0.28693426  0.00000000  0.74715568  1.0
  Dy  Dy1  1  0.71306574  0.00000000  0.25284432  1.0
  Dy  Dy2  1  0.00000000  0.28693426  0.74715568  1.0
  Dy  Dy3  1  1.00000000  0.71306574  0.25284432  1.0
  Dy  Dy4  1  0.71306574  0.71306574  0.74715568  1.0
  Dy  Dy5  1  0.28693426  0.28693426  0.25284432  1.0
  Lu  Lu6  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu7  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu8  1  0.66666700  0.33333300  0.00000000  1.0
  Lu  Lu9  1  0.33333300  0.66666700  0.00000000  1.0
  In  In10  1  0.00000000  0.00000000  0.00000000  1.0
  In  In11  1  0.62374538  0.00000000  0.75220551  1.0
  In  In12  1  0.37625462  0.00000000  0.24779449  1.0
  In  In13  1  1.00000000  0.62374538  0.75220551  1.0
  In  In14  1  0.00000000  0.37625462  0.24779449  1.0
  In  In15  1  0.37625462  0.37625462  0.75220551  1.0
  In  In16  1  0.62374538  0.62374538  0.24779449  1.0
  Hg  Hg17  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link