Hg3P

Traditional Materials TRA

MP-ID: mp-1184685 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hg3P

MP-ID

mp-1184685

Elements

Sites

Density

11.2030

g/cm³

Volume

187.57

Å³

Cell a

5.9814

Cell b

5.9814

Cell c

6.0539

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
17.12	5.1801	6.4	(1,0,-1,0)
17.12	5.1801	3.2	(1,-1,0,0)
22.59	3.9359	40.7	(1,0,-1,1)
29.51	3.0269	63.8	(0,0,0,2)
29.88	2.9907	13.2	(2,-1,-1,0)
34.31	2.6135	3.8	(1,0,-1,2)
34.63	2.5900	31.6	(2,0,-2,0)
37.78	2.3813	100.0	(2,0,-2,1)
37.78	2.3813	50.0	(2,-2,0,1)
42.49	2.1274	10.6	(2,-1,-1,2)
46.13	1.9679	28.6	(2,0,-2,2)
46.38	1.9579	2.9	(3,-1,-2,0)
48.41	1.8803	5.9	(1,0,-1,3)
48.89	1.8629	9.4	(3,-1,-2,1)
53.04	1.7267	2.8	(3,0,-3,0)
55.93	1.6440	3.4	(3,-1,-2,2)
57.93	1.5918	43.9	(2,0,-2,3)
61.24	1.5135	8.3	(0,0,0,4)
61.86	1.4998	3.6	(3,0,-3,2)
62.07	1.4954	23.8	(4,-2,-2,0)
66.55	1.4052	3.8	(3,-1,-2,3)
66.94	1.3979	4.5	(4,-1,-3,1)
69.62	1.3504	2.5	(2,-1,-1,4)
70.20	1.3407	33.3	(4,-2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.43736

eV/atom

Energy/atom

-38.83901

eV/atom

Energy above Hull

0.4374

eV/atom

Uncorrected Energy

-1.1437

eV/atom

Volume/atom

23.45

Å³

c/a Ratio

1.0121

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

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

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (4)

aaadoefu aaadvrvs aaadzzqs aaaepvvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184685

Reference Citation

The crystal structure and related material properties of Hg3P were obtained from the Materials Project database (MP-ID: mp-1184685, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Hg3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98143195
_cell_length_b   5.98143195
_cell_length_c   6.05385200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3P
_chemical_formula_sum   'Hg6 P2'
_cell_volume   187.57405428
_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  0.83151600  0.16848400  0.75000000  1.0
  Hg  Hg1  1  0.33696800  0.16848400  0.75000000  1.0
  Hg  Hg2  1  0.83151600  0.66303200  0.75000000  1.0
  Hg  Hg3  1  0.16848400  0.83151600  0.25000000  1.0
  Hg  Hg4  1  0.66303200  0.83151600  0.25000000  1.0
  Hg  Hg5  1  0.16848400  0.33696800  0.25000000  1.0
  P  P6  1  0.66666700  0.33333300  0.25000000  1.0
  P  P7  1  0.33333300  0.66666700  0.75000000  1.0

Get direct link