MgHg5

Traditional Materials TRA

MP-ID: mp-972892 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

MgHg5

MP-ID

mp-972892

Elements

Sites

Density

11.9887

g/cm³

Volume

142.28

Å³

Cell a

3.5061

Cell b

7.8919

Cell c

5.2739

α Angle

90.00

β Angle

90.00

γ Angle

77.17

Space Group

Amm2

Point Group

mm2

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
11.50	7.6947	8.6	(0,1,0)
16.81	5.2739	5.5	(0,0,1)
20.42	4.3502	5.4	(0,1,1)
23.12	3.8474	3.8	(0,2,0)
26.07	3.4185	4.7	(1,0,0)
28.72	3.1082	5.8	(0,2,1)
30.89	2.8946	23.4	(1,-1,0)
31.18	2.8686	5.8	(1,0,1)
34.00	2.6370	36.0	(0,0,2)
34.98	2.5649	10.2	(0,3,0)
35.37	2.5375	100.0	(1,-1,1)
36.00	2.4946	1.3	(0,1,2)
39.05	2.3066	35.2	(0,3,1)
41.52	2.1751	1.7	(0,2,2)
43.34	2.0880	1.3	(1,0,2)
43.34	2.0880	1.3	(1,1,2)
46.59	1.9494	7.7	(1,-1,2)
46.59	1.9494	7.7	(1,2,2)
49.58	1.8386	7.7	(0,3,2)
52.07	1.7563	2.5	(1,-3,1)
52.18	1.7531	10.9	(2,1,0)
60.21	1.5369	13.6	(1,-4,0)
60.89	1.5214	1.9	(1,-3,2)
61.74	1.5026	20.4	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.01633

eV/atom

Energy/atom

-0.54613

eV/atom

Energy above Hull

0.0494

eV/atom

Uncorrected Energy

-41.8533

eV/atom

Volume/atom

23.71

Å³

c/a Ratio

1.5042

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

K_VRH

22.072

GPa

G_VRH

19.340

GPa

Young's Modulus E

44.905

GPa

Poisson Ratio ν

0.161

Pugh Ratio K/G

1.141

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.369

Lame λ

9.179

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Binary Alloy

Matrix Element

Hg · 0.833

Related Tasks

Related computation task IDs (1)

aaaemefw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972892

Reference Citation

The crystal structure and related material properties of MgHg5 were obtained from the Materials Project database (MP-ID: mp-972892, 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_MgHg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.50612942
_cell_length_b   7.89189253
_cell_length_c   5.27394426
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   77.16554726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg5
_chemical_formula_sum   'Mg1 Hg5'
_cell_volume   142.28409779
_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
  Mg  Mg0  1  0.77742196  0.44515508  0.49999900  1.0
  Hg  Hg1  1  0.33063508  0.33873285  -0.00000000  1.0
  Hg  Hg2  1  0.66626849  0.66746301  0.00000000  1.0
  Hg  Hg3  1  0.00049655  -0.00099610  0.00000000  1.0
  Hg  Hg4  1  0.44024596  0.11951108  0.49999900  1.0
  Hg  Hg5  1  0.11826796  0.76346907  0.49999900  1.0

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