Au3Br

传统材料 TRA

MP-ID: mp-1183348 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Au3Br

MP-ID

mp-1183348

Elements

Sites

Density

12.5400

g/cm³

Volume

177.66

Å³

Cell a

6.7642

Cell b

6.7642

Cell c

4.4834

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
15.12	5.8580	45.2	(1,0,-1,0)
25.01	3.5603	3.2	(1,0,-1,1)
26.35	3.3821	4.0	(2,-1,-1,0)
30.52	2.9290	39.3	(2,0,-2,0)
36.65	2.4521	50.0	(2,-2,0,1)
36.65	2.4521	100.0	(2,0,-2,1)
40.23	2.2417	29.1	(0,0,0,2)
40.75	2.2141	5.4	(3,-1,-2,0)
43.21	2.0937	7.2	(1,0,-1,2)
45.70	1.9852	18.5	(3,-1,-2,1)
46.51	1.9527	2.7	(3,0,-3,0)
48.73	1.8685	1.1	(2,-1,-1,2)
51.01	1.7902	5.7	(3,-3,0,1)
51.01	1.7902	11.4	(3,0,-3,1)
51.32	1.7802	18.7	(2,0,-2,2)
54.24	1.6911	16.6	(4,-2,-2,0)
54.24	1.6911	8.3	(2,2,-4,0)
58.60	1.5753	3.7	(3,-1,-2,2)
63.15	1.4724	2.3	(3,0,-3,2)
63.53	1.4645	4.0	(4,0,-4,0)
67.25	1.3921	16.1	(4,0,-4,1)
69.65	1.3500	23.8	(4,-2,-2,2)
70.01	1.3439	7.4	(5,-2,-3,0)
70.01	1.3439	3.7	(3,2,-5,0)

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Energy Properties

Formation Energy/atom

0.17099

eV/atom

Energy/atom

-2.69366

eV/atom

Energy above Hull

0.3725

eV/atom

Uncorrected Energy

-2.5602

eV/atom

Volume/atom

22.21

Å³

c/a Ratio

0.6628

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Binary Alloy

Matrix Element

Au · 0.750

Related Tasks

Related computation task IDs (5)

aaadbqmz aaadocam aaadunto aaaeqcye aaafbacr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183348

Reference Citation

The crystal structure and related material properties of Au3Br were obtained from the Materials Project database (MP-ID: mp-1183348, 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_Au3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76424028
_cell_length_b   6.76424028
_cell_length_c   4.48342600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Au3Br
_chemical_formula_sum   'Au6 Br2'
_cell_volume   177.65550856
_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
  Au  Au0  1  0.14542400  0.29084900  0.25000000  1.0
  Au  Au1  1  0.70915100  0.85457600  0.25000000  1.0
  Au  Au2  1  0.14542400  0.85457600  0.25000000  1.0
  Au  Au3  1  0.85457600  0.70915100  0.75000000  1.0
  Au  Au4  1  0.29084900  0.14542400  0.75000000  1.0
  Au  Au5  1  0.85457600  0.14542400  0.75000000  1.0
  Br  Br6  1  0.33333300  0.66666700  0.75000000  1.0
  Br  Br7  1  0.66666700  0.33333300  0.25000000  1.0

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