Ni3Hg

Traditional Materials TRA

MP-ID: mp-976935 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ni3Hg

MP-ID

mp-976935

Elements

Sites

Density

11.8789

g/cm³

Volume

105.31

Å³

Cell a

5.3363

Cell b

5.3363

Cell c

4.2703

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
19.21	4.6214	9.2	(1,0,-1,0)
28.46	3.1363	45.5	(1,0,-1,1)
33.59	2.6682	18.1	(2,-1,-1,0)
38.98	2.3107	8.2	(2,-2,0,0)
38.98	2.3107	16.3	(2,0,-2,0)
42.33	2.1351	26.3	(0,0,0,2)
44.59	2.0322	100.0	(2,0,-2,1)
46.87	1.9383	2.1	(1,0,-1,2)
52.38	1.7467	3.6	(3,-1,-2,0)
52.38	1.7467	1.8	(2,1,-3,0)
55.09	1.6671	9.5	(2,-1,-1,2)
56.96	1.6167	9.4	(3,-1,-2,1)
58.89	1.5682	14.2	(2,0,-2,2)
60.06	1.5405	3.4	(3,0,-3,0)
69.04	1.3604	4.1	(1,0,-1,3)
69.53	1.3520	1.6	(3,-2,-1,2)
69.53	1.3520	3.2	(3,-1,-2,2)
70.60	1.3341	15.7	(4,-2,-2,0)
76.21	1.2493	3.7	(3,0,-3,2)
77.80	1.2276	2.3	(4,-3,-1,1)
77.80	1.2276	4.6	(4,-1,-3,1)
79.01	1.2119	17.9	(2,0,-2,3)
83.71	1.1553	2.5	(4,0,-4,0)
85.91	1.1314	18.9	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.19723

eV/atom

Energy/atom

-21.13101

eV/atom

Energy above Hull

0.1972

eV/atom

Uncorrected Energy

-4.2138

eV/atom

Volume/atom

13.16

Å³

c/a Ratio

0.8002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0498

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.675

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadocju aaadvqlr aaadxnql aaaeqcpu aaafibsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976935

Reference Citation

The crystal structure and related material properties of Ni3Hg were obtained from the Materials Project database (MP-ID: mp-976935, 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…

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Raw CIF Data

# generated using pymatgen
data_Ni3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33630638
_cell_length_b   5.33630638
_cell_length_c   4.27025000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Hg
_chemical_formula_sum   'Ni6 Hg2'
_cell_volume   105.30898461
_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
  Ni  Ni0  1  0.15556100  0.31112100  0.25000000  1.0
  Ni  Ni1  1  0.68887900  0.84443900  0.25000000  1.0
  Ni  Ni2  1  0.15556100  0.84443900  0.25000000  1.0
  Ni  Ni3  1  0.84443900  0.68887900  0.75000000  1.0
  Ni  Ni4  1  0.31112100  0.15556100  0.75000000  1.0
  Ni  Ni5  1  0.84443900  0.15556100  0.75000000  1.0
  Hg  Hg6  1  0.33333300  0.66666700  0.75000000  1.0
  Hg  Hg7  1  0.66666700  0.33333300  0.25000000  1.0

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