Ni3Hg

Traditional Materials TRA

MP-ID: mp-973884 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ni3Hg

MP-ID

mp-973884

Elements

Sites

Density

11.9093

g/cm³

Volume

52.52

Å³

Cell a

3.7449

Cell b

3.7449

Cell c

3.7449

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
23.76	3.7449	36.7	(1,0,0)
33.85	2.6481	31.1	(1,1,0)
41.78	2.1621	100.0	(1,1,1)
48.63	1.8725	47.9	(2,0,0)
54.81	1.6748	16.9	(2,1,0)
60.56	1.5289	12.7	(2,1,1)
71.22	1.3240	29.6	(2,2,0)
76.28	1.2483	8.6	(3,0,0)
81.23	1.1842	6.0	(3,1,0)
86.12	1.1291	36.2	(3,1,1)

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Energy Properties

Formation Energy/atom

0.22122

eV/atom

Energy/atom

-21.10702

eV/atom

Energy above Hull

0.2212

eV/atom

Uncorrected Energy

-4.1898

eV/atom

Volume/atom

13.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8930

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017000

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

0.659

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadnydi aaadwpnv aaadxxvf aaaesdio aaafcumi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973884

Reference Citation

The crystal structure and related material properties of Ni3Hg were obtained from the Materials Project database (MP-ID: mp-973884, 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   3.74491100
_cell_length_b   3.74491100
_cell_length_c   3.74491100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Hg
_chemical_formula_sum   'Ni3 Hg1'
_cell_volume   52.51997403
_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
  Ni  Ni0  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  Hg  Hg3  1  0.00000000  0.00000000  0.00000000  1.0

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