Y2Ni2Hg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200643 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Y2Ni2Hg

MP-ID

mp-3200643

Elements

Sites

Density

8.2509

g/cm³

Volume

99.78

Å³

Cell a

7.2220

Cell b

7.2220

Cell c

3.7142

α Angle

90.00

β Angle

90.00

γ Angle

149.00

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
12.72	6.9593	8.0	(1,-1,0)
23.92	3.7198	13.0	(1,0,0)
23.96	3.7142	10.2	(0,0,1)
25.60	3.4797	1.6	(2,-2,0)
27.22	3.2768	9.0	(1,-1,1)
30.12	2.9674	32.0	(2,-1,0)
34.11	2.6283	100.0	(1,0,1)
35.35	2.5394	61.2	(2,-2,1)
38.82	2.3198	12.5	(3,-3,0)
38.84	2.3184	1.5	(2,-1,1)
39.93	2.2579	42.8	(3,-2,0)
46.14	1.9676	5.0	(3,-3,1)
47.08	1.9301	20.2	(1,1,0)
47.10	1.9294	19.2	(3,-2,1)
49.05	1.8571	17.9	(0,0,2)
52.60	1.7398	3.8	(4,-4,0)
53.50	1.7127	2.4	(1,1,1)
55.23	1.6630	2.9	(2,0,1)
55.29	1.6616	3.0	(1,0,2)
57.76	1.5961	12.0	(4,-3,1)
58.64	1.5742	10.0	(2,-1,2)
60.23	1.5366	25.7	(3,-1,1)
62.61	1.4837	6.1	(4,-2,0)
64.25	1.4498	5.7	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.48039

eV/atom

Energy/atom

-23.27208

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2721

eV/atom

Volume/atom

19.96

Å³

c/a Ratio

0.5143

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4361

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.500%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3543

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.315

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Y-rich Multi-Component

Matrix Element

Y · 0.400

Related Tasks

Related computation task IDs (1)

aaahacrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200643

Reference Citation

The crystal structure and related material properties of Y2Ni2Hg were obtained from the Materials Project database (MP-ID: mp-3200643, 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_Y2Ni2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22199034
_cell_length_b   7.22199032
_cell_length_c   3.71422650
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.99834490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Ni2Hg
_chemical_formula_sum   'Y2 Ni2 Hg1'
_cell_volume   99.77974815
_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
  Y  Y0  1  0.36513642  0.63486358  0.50000000  1.0
  Y  Y1  1  0.63486358  0.36513642  0.50000000  1.0
  Ni  Ni2  1  0.79944541  0.20055459  0.00000000  1.0
  Ni  Ni3  1  0.20055459  0.79944541  0.00000000  1.0
  Hg  Hg4  1  0.00000000  0.00000000  0.00000000  1.0

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