SrHg3

Traditional Materials TRA

MP-ID: mp-1080552 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SrHg3

MP-ID

mp-1080552

Elements

Sites

Density

10.4669

g/cm³

Volume

218.74

Å³

Cell a

5.2232

Cell b

6.9545

Cell c

6.9545

α Angle

120.02

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
14.71	6.0232	5.4	(0,1,-1,-1)
14.71	6.0218	10.8	(0,1,-1,0)
22.53	3.9461	2.0	(1,1,-2,-1)
22.53	3.9457	4.0	(1,1,-2,0)
25.62	3.4772	3.2	(0,2,-2,-1)
25.62	3.4764	1.6	(0,1,-1,1)
29.66	3.0116	12.1	(0,2,-2,-2)
29.67	3.0109	24.4	(0,2,-2,0)
34.34	2.6116	34.5	(2,0,-2,0)
34.37	2.6090	50.1	(1,2,-3,-2)
34.38	2.6085	100.0	(1,2,-3,0)
37.54	2.3961	1.2	(2,1,-3,-1)
37.54	2.3960	2.4	(2,1,-3,0)
43.33	2.0882	1.7	(2,2,-4,-1)
43.36	2.0869	3.3	(1,3,-4,-2)
43.36	2.0867	3.3	(1,3,-4,-1)
43.37	2.0864	3.3	(1,2,-3,1)
45.17	2.0073	1.0	(0,0,0,3)
46.00	1.9731	7.4	(2,2,-4,-2)
46.00	1.9729	14.9	(2,2,-4,0)
48.58	1.8741	1.4	(1,3,-4,-3)
48.59	1.8737	2.7	(1,3,-4,0)
52.64	1.7386	18.9	(0,4,-4,-2)
52.66	1.7382	9.5	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.42050

eV/atom

Energy/atom

-1.07586

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.2682

eV/atom

Volume/atom

27.34

Å³

c/a Ratio

1.3315

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

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

0.641

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadnccv aaadszxl aaaelffr aaaeuaqf aaafcsar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080552

Reference Citation

The crystal structure and related material properties of SrHg3 were obtained from the Materials Project database (MP-ID: mp-1080552, 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_SrHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22319400
_cell_length_b   6.95448125
_cell_length_c   6.95448125
_cell_angle_alpha   120.01562324
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg3
_chemical_formula_sum   'Sr2 Hg6'
_cell_volume   218.73983350
_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
  Sr  Sr0  1  0.75000000  0.66666929  0.33333071  1.0
  Sr  Sr1  1  0.25000000  0.33333071  0.66666929  1.0
  Hg  Hg2  1  0.75000000  0.15620337  0.31230635  1.0
  Hg  Hg3  1  0.75000000  0.15625336  0.84374664  1.0
  Hg  Hg4  1  0.75000000  0.68769365  0.84379663  1.0
  Hg  Hg5  1  0.25000000  0.84379663  0.68769365  1.0
  Hg  Hg6  1  0.25000000  0.84374664  0.15625336  1.0
  Hg  Hg7  1  0.25000000  0.31230635  0.15620337  1.0

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