Mg5Hg3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-11465 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Mg5Hg3

MP-ID

mp-11465

Elements

Sites

Density

6.9828

g/cm³

Volume

344.00

Å³

Cell a

8.2267

Cell b

8.2267

Cell c

5.8693

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
12.42	7.1245	18.2	(1,0,-1,0)
21.60	4.1133	10.2	(2,-1,-1,0)
21.60	4.1133	20.4	(1,1,-2,0)
25.00	3.5623	9.5	(2,0,-2,0)
25.00	3.5623	4.8	(0,2,-2,0)
26.46	3.3685	100.0	(2,-1,-1,1)
30.46	2.9346	28.0	(0,0,0,2)
36.72	2.4475	42.2	(3,-1,-2,1)
37.65	2.3890	30.7	(2,-1,-1,2)
37.89	2.3748	30.5	(3,0,-3,0)
39.80	2.2650	13.8	(2,0,-2,2)
44.03	2.0567	1.0	(4,-2,-2,0)
45.93	1.9760	5.1	(4,-1,-3,0)
45.93	1.9760	2.5	(1,3,-4,0)
46.80	1.9410	14.8	(4,-2,-2,1)
48.62	1.8727	30.8	(4,-1,-3,1)
49.37	1.8461	18.4	(3,0,-3,2)
51.74	1.7668	16.8	(2,-1,-1,3)
54.48	1.6842	3.8	(4,-2,-2,2)
56.11	1.6391	1.8	(4,-1,-3,2)
56.11	1.6391	3.5	(3,1,-4,2)
56.28	1.6345	1.9	(5,-2,-3,0)
56.28	1.6345	3.7	(3,2,-5,0)
58.30	1.5828	11.1	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.19714

eV/atom

Energy/atom

-1.33231

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3389

eV/atom

Volume/atom

21.50

Å³

c/a Ratio

0.7134

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

42.841

GPa

G_VRH

19.557

GPa

Young's Modulus E

50.922

GPa

Poisson Ratio ν

0.302

Pugh Ratio K/G

2.191

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.062

Lame λ

29.803

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.764

Family

Mg-based Alloy

Matrix Element

Mg · 0.625

Related Tasks

Related computation task IDs (3)

aaacbphh aaadtgqq aaaempkm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11465

Reference Citation

The crystal structure and related material properties of Mg5Hg3 were obtained from the Materials Project database (MP-ID: mp-11465, 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_Mg5Hg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22667506
_cell_length_b   8.22667412
_cell_length_c   5.86925634
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Hg3
_chemical_formula_sum   'Mg10 Hg6'
_cell_volume   344.00308003
_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
  Mg  Mg0  1  0.74290892  -0.00000000  0.75000000  1.0
  Mg  Mg1  1  0.74290892  0.74290892  0.25000000  1.0
  Mg  Mg2  1  -0.00000000  0.25709108  0.25000000  1.0
  Mg  Mg3  1  0.00000000  0.74290892  0.75000000  1.0
  Mg  Mg4  1  0.25709108  0.25709108  0.75000000  1.0
  Mg  Mg5  1  0.25709108  0.00000000  0.25000000  1.0
  Mg  Mg6  1  0.33333300  0.66666700  -0.00000000  1.0
  Mg  Mg7  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg8  1  0.66666700  0.33333300  -0.00000000  1.0
  Mg  Mg9  1  0.33333300  0.66666700  0.50000000  1.0
  Hg  Hg10  1  0.38604492  0.00000000  0.75000000  1.0
  Hg  Hg11  1  0.38604492  0.38604492  0.25000000  1.0
  Hg  Hg12  1  0.00000000  0.61395508  0.25000000  1.0
  Hg  Hg13  1  -0.00000000  0.38604492  0.75000000  1.0
  Hg  Hg14  1  0.61395508  0.61395508  0.75000000  1.0
  Hg  Hg15  1  0.61395508  -0.00000000  0.25000000  1.0

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