FeHg3

Traditional Materials TRA

MP-ID: mp-1184346 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

FeHg3

MP-ID

mp-1184346

Elements

Sites

Density

13.2181

g/cm³

Volume

165.23

Å³

Cell a

6.4343

Cell b

6.4343

Cell c

4.6084

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
15.90	5.5723	1.5	(1,0,-1,0)
25.08	3.5513	11.6	(1,0,-1,1)
25.08	3.5513	5.8	(1,-1,0,1)
27.73	3.2172	6.3	(2,-1,-1,0)
32.13	2.7861	25.6	(2,0,-2,0)
37.73	2.3843	100.0	(2,0,-2,1)
39.09	2.3042	20.5	(0,0,0,2)
42.94	2.1061	1.4	(2,1,-3,0)
42.94	2.1061	2.7	(3,-1,-2,0)
47.46	1.9156	2.3	(3,-1,-2,1)
48.60	1.8733	3.0	(2,-1,-1,2)
49.04	1.8574	1.6	(3,0,-3,0)
51.46	1.7756	9.2	(2,0,-2,2)
51.46	1.7756	4.6	(2,-2,0,2)
53.17	1.7228	1.1	(3,0,-3,1)
57.27	1.6086	6.4	(2,2,-4,0)
57.27	1.6086	12.9	(4,-2,-2,0)
59.46	1.5546	2.2	(3,-1,-2,2)
59.46	1.5546	1.1	(3,-2,-1,2)
62.74	1.4809	1.5	(1,0,-1,3)
63.49	1.4653	1.6	(4,-1,-3,1)
64.43	1.4461	1.5	(3,0,-3,2)
67.20	1.3931	1.9	(4,0,-4,0)
69.93	1.3452	16.6	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

0.46072

eV/atom

Energy/atom

-1.88904

eV/atom

Energy above Hull

0.4607

eV/atom

Uncorrected Energy

-1.8890

eV/atom

Volume/atom

20.65

Å³

c/a Ratio

0.7162

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7433

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 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

0.441

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadofkx aaaduamm aaaeacnr aaaeqdxp aaafbein

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184346

Reference Citation

The crystal structure and related material properties of FeHg3 were obtained from the Materials Project database (MP-ID: mp-1184346, 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_FeHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43432533
_cell_length_b   6.43432533
_cell_length_c   4.60834800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg3
_chemical_formula_sum   'Fe2 Hg6'
_cell_volume   165.22735892
_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
  Fe  Fe0  1  0.33333300  0.66666700  0.75000000  1.0
  Fe  Fe1  1  0.66666700  0.33333300  0.25000000  1.0
  Hg  Hg2  1  0.17443800  0.34887600  0.25000000  1.0
  Hg  Hg3  1  0.65112400  0.82556200  0.25000000  1.0
  Hg  Hg4  1  0.17443800  0.82556200  0.25000000  1.0
  Hg  Hg5  1  0.82556200  0.65112400  0.75000000  1.0
  Hg  Hg6  1  0.34887600  0.17443800  0.75000000  1.0
  Hg  Hg7  1  0.82556200  0.17443800  0.75000000  1.0

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