Au3Br

传统材料 TRA

MP-ID: mp-984614 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Au3Br

MP-ID

mp-984614

Elements

Sites

Density

14.0597

g/cm³

Volume

79.23

Å³

Cell a

5.3799

Cell b

5.3799

Cell c

5.3799

α Angle

134.01

β Angle

134.01

γ Angle

67.07

Space Group

I4/mmm

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 17)

2θ	d (Å)	I	hkl
19.80	4.4844	3.1	(1,1,-1)
23.37	3.8060	8.5	(1,0,-1)
30.07	2.9721	2.4	(1,-1,0)
36.26	2.4774	100.0	(2,0,-1)
36.90	2.4362	2.8	(2,1,-2)
40.22	2.2422	18.8	(2,2,-2)
43.04	2.1016	31.2	(1,-1,1)
47.80	1.9030	1.4	(2,0,-2)
49.55	1.8398	2.5	(2,-1,-1)
51.02	1.7900	1.2	(3,1,-2)
57.95	1.5913	1.6	(3,0,-2)
60.37	1.5334	23.1	(3,1,-3)
62.50	1.4861	10.4	(2,-2,0)
70.52	1.3354	14.7	(3,3,-4)
74.45	1.2744	25.3	(3,-1,-2)
76.98	1.2387	11.6	(4,0,-2)
86.89	1.1211	2.2	(4,4,-4)

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Energy Properties

Formation Energy/atom

0.22177

eV/atom

Energy/atom

-2.64288

eV/atom

Energy above Hull

0.4233

eV/atom

Uncorrected Energy

-2.5094

eV/atom

Volume/atom

19.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 (4)

aaadnujc aaadutmu aaadyoej aaafyijx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984614

Reference Citation

The crystal structure and related material properties of Au3Br were obtained from the Materials Project database (MP-ID: mp-984614, 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_Au3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37990170
_cell_length_b   5.37990170
_cell_length_c   5.37990170
_cell_angle_alpha   134.01108496
_cell_angle_beta   134.01108496
_cell_angle_gamma   67.07069512
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Au3Br
_chemical_formula_sum   'Au3 Br1'
_cell_volume   79.22644992
_cell_formula_units_Z   1
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  0.75000000  0.25000000  0.50000000  1.0
  Au  Au1  1  0.25000000  0.75000000  0.50000000  1.0
  Au  Au2  1  0.50000000  0.50000000  0.00000000  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0

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