HgGe3

Traditional Materials TRA

MP-ID: mp-1184726 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HgGe3

MP-ID

mp-1184726

Elements

Sites

Density

8.1350

g/cm³

Volume

170.86

Å³

Cell a

6.2502

Cell b

6.2502

Cell c

5.0503

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
16.38	5.4128	4.9	(1,0,-1,0)
16.38	5.4128	2.4	(1,-1,0,0)
24.10	3.6926	29.1	(1,0,-1,1)
28.56	3.1251	4.0	(1,1,-2,0)
28.56	3.1251	7.9	(2,-1,-1,0)
33.10	2.7064	23.7	(2,0,-2,0)
35.55	2.5251	26.2	(0,0,0,2)
37.71	2.3855	100.0	(2,0,-2,1)
39.37	2.2884	1.9	(1,0,-1,2)
44.27	2.0459	3.2	(3,-1,-2,0)
46.22	1.9641	6.8	(2,-1,-1,2)
47.98	1.8962	2.5	(2,1,-3,1)
47.98	1.8962	4.9	(3,-1,-2,1)
49.36	1.8463	15.4	(2,0,-2,2)
50.59	1.8043	1.7	(3,0,-3,0)
57.32	1.6075	3.0	(1,0,-1,3)
58.02	1.5896	2.9	(3,-1,-2,2)
59.13	1.5625	17.7	(4,-2,-2,0)
63.36	1.4680	2.7	(3,0,-3,2)
64.79	1.4390	4.4	(4,-1,-3,1)
65.27	1.4295	19.9	(2,0,-2,3)
69.46	1.3532	1.8	(4,0,-4,0)
70.93	1.3287	6.9	(2,2,-4,2)
70.93	1.3287	13.7	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.34893

eV/atom

Energy/atom

-22.39701

eV/atom

Energy above Hull

0.3489

eV/atom

Uncorrected Energy

-3.1943

eV/atom

Volume/atom

21.36

Å³

c/a Ratio

0.8080

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 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

Ge · 0.750

Related Tasks

Related computation task IDs (5)

aaadogef aaadvthn aaaeahzd aaaepvwk aaafbehh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184726

Reference Citation

The crystal structure and related material properties of HgGe3 were obtained from the Materials Project database (MP-ID: mp-1184726, 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_HgGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25016554
_cell_length_b   6.25016554
_cell_length_c   5.05027000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe3
_chemical_formula_sum   'Hg2 Ge6'
_cell_volume   170.85523502
_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
  Hg  Hg0  1  0.33333300  0.66666700  0.75000000  1.0
  Hg  Hg1  1  0.66666700  0.33333300  0.25000000  1.0
  Ge  Ge2  1  0.16085500  0.32171100  0.25000000  1.0
  Ge  Ge3  1  0.67828900  0.83914500  0.25000000  1.0
  Ge  Ge4  1  0.16085500  0.83914500  0.25000000  1.0
  Ge  Ge5  1  0.83914500  0.67828900  0.75000000  1.0
  Ge  Ge6  1  0.32171100  0.16085500  0.75000000  1.0
  Ge  Ge7  1  0.83914500  0.16085500  0.75000000  1.0

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