SrHg3

Traditional Materials TRA

MP-ID: mp-982376 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

SrHg3

MP-ID

mp-982376

Elements

Sites

Density

10.4901

g/cm³

Volume

218.25

Å³

Cell a

5.3232

Cell b

5.9806

Cell c

6.8556

α Angle

89.98

β Angle

90.03

γ Angle

89.97

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
14.81	5.9806	18.1	(0,1,0)
19.70	4.5076	10.8	(0,1,1)
19.70	4.5059	10.8	(0,1,-1)
21.12	4.2057	8.9	(1,0,-1)
21.14	4.2034	8.7	(1,0,1)
22.35	3.9772	2.7	(1,1,0)
22.36	3.9753	2.6	(1,-1,0)
25.99	3.4278	4.9	(0,0,2)
29.88	2.9903	27.5	(0,2,0)
30.04	2.9745	34.3	(0,1,2)
30.05	2.9735	34.6	(0,1,-2)
33.67	2.6616	100.0	(2,0,0)
34.39	2.6076	67.1	(1,2,0)
34.41	2.6066	66.9	(1,-2,0)
34.54	2.5969	67.4	(1,-1,-2)
34.54	2.5967	67.2	(1,1,-2)
34.55	2.5963	67.4	(1,1,2)
34.56	2.5951	67.1	(1,-1,2)
36.88	2.4373	3.9	(1,2,1)
36.88	2.4372	3.9	(1,2,-1)
36.88	2.4369	3.9	(1,-2,-1)
36.90	2.4359	3.9	(1,-2,1)
36.96	2.4321	2.1	(2,1,0)
36.97	2.4312	2.2	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.40632

eV/atom

Energy/atom

-1.06168

eV/atom

Energy above Hull

0.0142

eV/atom

Uncorrected Energy

-41.2540

eV/atom

Volume/atom

27.28

Å³

c/a Ratio

1.2879

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

0.632

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadoirr aaadvesu aaaekxys aaaeqipe aaafbfqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982376

Reference Citation

The crystal structure and related material properties of SrHg3 were obtained from the Materials Project database (MP-ID: mp-982376, 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   5.32316198
_cell_length_b   5.98062042
_cell_length_c   6.85563346
_cell_angle_alpha   89.97778032
_cell_angle_beta   90.03184907
_cell_angle_gamma   89.97337593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg3
_chemical_formula_sum   'Sr2 Hg6'
_cell_volume   218.25457885
_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  0.75000649  0.13661686  0.75014151  1.0
  Sr  Sr1  1  0.24999736  0.86342946  0.24985084  1.0
  Hg  Hg2  1  0.75034051  0.65203851  0.49789536  1.0
  Hg  Hg3  1  0.74980836  0.65193573  0.00228131  1.0
  Hg  Hg4  1  0.74980043  0.20129853  0.25018599  1.0
  Hg  Hg5  1  0.25020368  0.34807529  0.99776077  1.0
  Hg  Hg6  1  0.24965478  0.34800414  0.50205650  1.0
  Hg  Hg7  1  0.25018639  0.79859848  0.74982271  1.0

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