La12Ni6Hg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294696 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

La12Ni6Hg

MP-ID

mp-3294696

Elements

Sites

Density

7.0181

g/cm³

Volume

525.18

Å³

Cell a

8.8033

Cell b

8.8033

Cell c

8.8033

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
17.45	5.0826	3.5	(1,-1,1)
17.45	5.0826	1.7	(1,1,-1)
21.41	4.1499	1.8	(2,0,-1)
24.77	3.5939	2.0	(2,0,-2)
27.75	3.2145	35.0	(2,1,-1)
27.75	3.2145	6.2	(1,2,-2)
30.46	2.9344	32.2	(3,-1,-1)
32.97	2.7168	100.0	(3,0,-2)
35.32	2.5413	12.2	(2,2,-2)
37.54	2.3960	7.8	(3,1,-2)
37.54	2.3960	1.6	(0,3,-3)
39.65	2.2730	2.0	(3,1,-1)
41.68	2.1672	1.2	(4,-1,-2)
43.62	2.0750	3.6	(4,0,-2)
45.50	1.9936	24.8	(4,0,-3)
52.49	1.7433	27.9	(4,1,-1)
54.13	1.6942	14.9	(5,-1,-3)
55.75	1.6490	18.8	(5,0,-3)
55.75	1.6490	13.5	(3,3,-2)
58.88	1.5685	1.1	(1,4,0)
61.91	1.4988	1.2	(5,-2,1)
61.91	1.4988	5.8	(5,-2,-4)
64.86	1.4376	11.0	(6,-1,-3)
64.86	1.4376	5.7	(0,5,0)

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Energy Properties

Formation Energy/atom

-0.28160

eV/atom

Energy/atom

-25.44978

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4498

eV/atom

Volume/atom

27.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.632

Element Family

Lanthanide

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

0.3175

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.318%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3974

smaller = more stable mixing

VEC

5.684

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.792

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.621

Family

La-rich Multi-Component

Matrix Element

La · 0.632

Related Tasks

Related computation task IDs (1)

aaahflvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294696

Reference Citation

The crystal structure and related material properties of La12Ni6Hg were obtained from the Materials Project database (MP-ID: mp-3294696, 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_La12Ni6Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80327239
_cell_length_b   8.80327178
_cell_length_c   8.80327148
_cell_angle_alpha   109.47121765
_cell_angle_beta   109.47121623
_cell_angle_gamma   109.47122645
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Ni6Hg
_chemical_formula_sum   'La12 Ni6 Hg1'
_cell_volume   525.18276157
_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
  La  La0  1  0.81630435  0.69077310  0.50707645  1.0
  La  La1  1  0.18369565  0.30922690  0.49292355  1.0
  La  La2  1  0.18369565  0.69077310  0.87446875  1.0
  La  La3  1  0.81630435  0.30922690  0.12553125  1.0
  La  La4  1  0.69077310  0.50707645  0.81630435  1.0
  La  La5  1  0.30922690  0.49292355  0.18369565  1.0
  La  La6  1  0.69077310  0.87446875  0.18369565  1.0
  La  La7  1  0.30922690  0.12553125  0.81630435  1.0
  La  La8  1  0.50707645  0.81630435  0.69077310  1.0
  La  La9  1  0.49292355  0.18369565  0.30922690  1.0
  La  La10  1  0.12553125  0.81630435  0.30922690  1.0
  La  La11  1  0.87446875  0.18369565  0.69077310  1.0
  Ni  Ni12  1  0.87451842  0.37451842  0.50000000  1.0
  Ni  Ni13  1  0.12548158  0.62548158  0.50000000  1.0
  Ni  Ni14  1  0.37451842  0.50000000  0.87451842  1.0
  Ni  Ni15  1  0.62548158  0.50000000  0.12548158  1.0
  Ni  Ni16  1  0.50000000  0.87451842  0.37451842  1.0
  Ni  Ni17  1  0.50000000  0.12548158  0.62548158  1.0
  Hg  Hg18  1  0.00000000  0.00000000  0.00000000  1.0

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