Hg5Pd2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30721 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Hg5Pd2

MP-ID

mp-30721

Elements

Sites

Density

14.0900

g/cm³

Volume

286.57

Å³

Cell a

2.9786

Cell b

9.8086

Cell c

9.8086

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
12.76	6.9357	1.2	(0,1,1)
20.24	4.3865	1.1	(0,2,1)
25.69	3.4679	8.1	(0,2,2)
28.78	3.1018	48.4	(0,3,1)
30.00	2.9786	54.4	(1,0,0)
32.92	2.7204	33.9	(0,3,2)
35.25	2.5459	18.6	(1,2,0)
36.46	2.4642	49.5	(1,2,1)
36.65	2.4522	10.0	(0,4,0)
37.82	2.3789	100.0	(0,4,1)
38.96	2.3119	34.7	(0,3,3)
39.90	2.2596	20.9	(1,2,2)
41.16	2.1933	18.6	(0,4,2)
42.06	2.1484	81.1	(1,3,1)
45.14	2.0087	44.1	(1,3,2)
48.06	1.8932	14.9	(1,4,0)
49.00	1.8588	21.4	(1,4,1)
49.94	1.8263	4.4	(1,3,3)
51.76	1.7661	14.1	(1,4,2)
52.80	1.7339	1.5	(0,4,4)
54.55	1.6822	3.8	(0,5,3)
56.14	1.6383	2.3	(1,5,0)
56.99	1.6159	4.4	(1,5,1)
59.49	1.5539	7.1	(1,5,2)

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Energy Properties

Formation Energy/atom

-0.05559

eV/atom

Energy/atom

-1.75675

eV/atom

Energy above Hull

0.0397

eV/atom

Uncorrected Energy

-41.9005

eV/atom

Volume/atom

20.47

Å³

c/a Ratio

3.2930

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

68.584

GPa

G_VRH

10.762

GPa

Young's Modulus E

30.681

GPa

Poisson Ratio ν

0.425

Pugh Ratio K/G

6.373

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.957

Lame λ

61.409

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.714

Element Family

N/A

Solute Fraction

0.286

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.696

Family

Binary Alloy

Matrix Element

Hg · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.9570

Homogeneous Poisson ν

0.4250

Debye Temperature

108.0

Sound Velocity

992.8

m/s

Homogeneity

0.4250

Related Tasks

Related computation task IDs (5)

aaadnhps aaadrgah aaaelzju aaaeuefl aaafspav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30721

Reference Citation

The crystal structure and related material properties of Hg5Pd2 were obtained from the Materials Project database (MP-ID: mp-30721, 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_Hg5Pd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97861131
_cell_length_b   9.80859616
_cell_length_c   9.80859616
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5Pd2
_chemical_formula_sum   'Hg10 Pd4'
_cell_volume   286.56790085
_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  0.00000000  0.20384671  0.93625170  1.0
  Hg  Hg1  1  -0.00000000  0.93625170  0.79615329  1.0
  Hg  Hg2  1  0.00000000  0.56374830  0.29615329  1.0
  Hg  Hg3  1  -0.00000000  0.43625170  0.70384671  1.0
  Hg  Hg4  1  0.00000000  0.70384671  0.56374830  1.0
  Hg  Hg5  1  -0.00000000  0.29615329  0.43625170  1.0
  Hg  Hg6  1  -0.00000000  0.79615329  0.06374830  1.0
  Hg  Hg7  1  0.00000000  0.06374830  0.20384671  1.0
  Hg  Hg8  1  0.00000000  0.50000000  0.00000000  1.0
  Hg  Hg9  1  0.00000000  -0.00000000  0.50000000  1.0
  Pd  Pd10  1  0.50000000  0.81993041  0.31993041  1.0
  Pd  Pd11  1  0.50000000  0.68006959  0.81993041  1.0
  Pd  Pd12  1  0.50000000  0.31993041  0.18006959  1.0
  Pd  Pd13  1  0.50000000  0.18006959  0.68006959  1.0

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