Hg3F

Traditional Materials TRA

MP-ID: mp-982008 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Hg3F

MP-ID

mp-982008

Elements

Sites

Density

12.1644

g/cm³

Volume

84.74

Å³

Cell a

5.2520

Cell b

5.2520

Cell c

5.2520

α Angle

129.21

β Angle

129.21

γ Angle

74.68

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
21.28	4.1757	7.3	(1,1,-1)
22.42	3.9648	25.9	(1,0,0)
28.01	3.1854	7.6	(0,0,1)
35.44	2.5326	100.0	(1,1,0)
38.00	2.3681	7.1	(2,1,-1)
40.03	2.2524	35.9	(1,-1,1)
43.34	2.0879	14.4	(2,2,-2)
45.77	1.9824	4.3	(2,0,0)
46.36	1.9584	8.2	(1,0,1)
52.40	1.7462	2.9	(2,2,-1)
56.37	1.6321	4.7	(2,1,0)
57.90	1.5927	12.3	(0,0,2)
58.98	1.5661	2.1	(3,2,-2)
60.46	1.5312	21.6	(3,1,-1)
62.40	1.4881	1.8	(1,1,1)
62.88	1.4779	1.7	(2,-1,1)
65.53	1.4246	1.5	(1,-1,2)
69.75	1.3483	28.4	(2,0,1)
71.37	1.3216	1.2	(3,0,0)
73.68	1.2858	2.2	(3,2,-1)
74.38	1.2755	11.9	(3,3,-2)
75.00	1.2663	11.6	(2,2,0)
77.20	1.2357	2.0	(1,0,2)
81.86	1.1767	1.7	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.54407

eV/atom

Energy/atom

-1.25496

eV/atom

Energy above Hull

0.1635

eV/atom

Uncorrected Energy

-1.1395

eV/atom

Volume/atom

21.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

41.464

GPa

G_VRH

-7.591

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-5.462

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-0.713

Lame λ

46.525

GPa

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

0.532

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadnvrf aaadutbl aaadxjmg aaaeteul aaafjbhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982008

Reference Citation

The crystal structure and related material properties of Hg3F were obtained from the Materials Project database (MP-ID: mp-982008, 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_Hg3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25198589
_cell_length_b   5.25198589
_cell_length_c   5.25198589
_cell_angle_alpha   129.20848426
_cell_angle_beta   129.20848426
_cell_angle_gamma   74.67534433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3F
_chemical_formula_sum   'Hg3 F1'
_cell_volume   84.73961033
_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
  Hg  Hg0  1  0.75000000  0.25000000  0.50000000  1.0
  Hg  Hg1  1  0.25000000  0.75000000  0.50000000  1.0
  Hg  Hg2  1  0.50000000  0.50000000  0.00000000  1.0
  F  F3  1  0.00000000  0.00000000  0.00000000  1.0

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