HgBr3

传统材料 TRA

MP-ID: mp-1184720 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HgBr3

MP-ID

mp-1184720

Elements

Sites

Density

5.4908

g/cm³

Volume

266.31

Å³

Cell a

8.9452

Cell b

8.9452

Cell c

3.8431

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
11.42	7.7468	55.2	(1,0,-1,0)
19.85	4.4726	26.9	(2,-1,-1,0)
22.96	3.8734	43.3	(2,0,-2,0)
25.88	3.4428	6.5	(1,0,-1,1)
32.83	2.7281	100.0	(2,0,-2,1)
34.74	2.5823	3.2	(3,0,-3,0)
38.66	2.3291	28.7	(3,-1,-2,1)
40.33	2.2363	28.0	(4,-2,-2,0)
42.05	2.1486	8.1	(4,-1,-3,0)
42.16	2.1434	10.3	(3,0,-3,1)
46.91	1.9367	2.7	(4,0,-4,0)
47.31	1.9216	9.4	(0,0,0,2)
48.54	1.8754	13.6	(4,-1,-3,1)
48.83	1.8651	3.2	(1,0,-1,2)
51.42	1.7772	9.3	(5,-2,-3,0)
51.78	1.7655	4.7	(2,-1,-1,2)
52.94	1.7295	18.0	(4,0,-4,1)
53.21	1.7214	8.8	(2,0,-2,2)
54.26	1.6905	6.1	(5,-1,-4,0)
59.76	1.5474	3.4	(5,-1,-4,1)
60.01	1.5416	1.5	(3,0,-3,2)
62.28	1.4909	5.8	(6,-3,-3,0)
63.55	1.4640	2.9	(6,-2,-4,0)
63.87	1.4574	14.4	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.46900

eV/atom

Energy/atom

-1.77413

eV/atom

Energy above Hull

0.1526

eV/atom

Uncorrected Energy

-1.3736

eV/atom

Volume/atom

33.29

Å³

c/a Ratio

0.4296

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.540

Family

Binary Alloy

Matrix Element

Br · 0.750

Related Tasks

Related computation task IDs (5)

aaadbpwn aaadmhft aaaduoxu aaaeplek aaafazjw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184720

Reference Citation

The crystal structure and related material properties of HgBr3 were obtained from the Materials Project database (MP-ID: mp-1184720, 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_HgBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94517989
_cell_length_b   8.94517989
_cell_length_c   3.84314100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999922
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBr3
_chemical_formula_sum   'Hg2 Br6'
_cell_volume   266.31468305
_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  0.33333300  0.66666700  0.75000000  1.0
  Hg  Hg1  1  0.66666700  0.33333300  0.25000000  1.0
  Br  Br2  1  0.19666500  0.39332900  0.25000000  1.0
  Br  Br3  1  0.60667100  0.80333500  0.25000000  1.0
  Br  Br4  1  0.19666500  0.80333500  0.25000000  1.0
  Br  Br5  1  0.80333500  0.60667100  0.75000000  1.0
  Br  Br6  1  0.39332900  0.19666500  0.75000000  1.0
  Br  Br7  1  0.80333500  0.19666500  0.75000000  1.0

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