As4BrNO6

高熵材料 HEA

MP-ID: mp-1103461 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

As4BrNO6

MP-ID

mp-1103461

Elements

Sites

Density

3.4372

g/cm³

Volume

236.53

Å³

Cell a

5.3817

Cell b

5.3817

Cell c

9.4301

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

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
9.38	9.4301	32.7	(0,0,0,1)
18.82	4.7151	38.4	(0,0,0,2)
19.04	4.6607	15.5	(1,0,-1,0)
21.27	4.1782	4.2	(1,0,-1,1)
26.90	3.3147	100.0	(1,0,-1,2)
33.30	2.6908	59.5	(2,-1,-1,0)
34.41	2.6061	17.5	(1,0,-1,3)
34.67	2.5876	20.0	(2,-1,-1,1)
38.17	2.3575	6.6	(0,0,0,4)
38.52	2.3370	12.6	(2,-1,-1,2)
43.31	2.0891	10.2	(2,0,-2,2)
44.31	2.0442	12.3	(2,-1,-1,3)
48.25	1.8860	4.0	(0,0,0,5)
48.64	1.8720	19.5	(2,0,-2,3)
51.54	1.7732	14.2	(2,-1,-1,4)
51.91	1.7616	2.0	(3,-1,-2,0)
55.70	1.6502	23.5	(3,-1,-2,2)
59.50	1.5536	11.1	(3,0,-3,0)
59.89	1.5444	24.4	(2,-1,-1,5)
60.22	1.5367	7.6	(3,-1,-2,3)
60.39	1.5329	3.9	(3,0,-3,1)
63.00	1.4755	3.2	(3,0,-3,2)
63.45	1.4660	3.1	(2,0,-2,5)
67.22	1.3927	3.2	(3,0,-3,3)

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Energy Properties

Formation Energy/atom

-0.81020

eV/atom

Energy/atom

-5.67215

eV/atom

Energy above Hull

0.5855

eV/atom

Uncorrected Energy

-5.3287

eV/atom

Volume/atom

19.71

Å³

c/a Ratio

1.7523

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.083

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.325%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5642

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmynl aaadrknq aaaetywq aaaezjde aaafwzad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103461

Reference Citation

The crystal structure and related material properties of As4BrNO6 were obtained from the Materials Project database (MP-ID: mp-1103461, 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_As4BrNO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38167006
_cell_length_b   5.38167006
_cell_length_c   9.43010800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As4BrNO6
_chemical_formula_sum   'As4 Br1 N1 O6'
_cell_volume   236.52738570
_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
  As  As0  1  0.66666700  0.33333300  0.20785400  1.0
  As  As1  1  0.33333300  0.66666700  0.20785400  1.0
  As  As2  1  0.33333300  0.66666700  0.79214600  1.0
  As  As3  1  0.66666700  0.33333300  0.79214600  1.0
  Br  Br4  1  0.00000000  0.00000000  0.00000000  1.0
  N  N5  1  0.00000000  0.00000000  0.50000000  1.0
  O  O6  1  0.50000000  0.50000000  0.30748200  1.0
  O  O7  1  0.00000000  0.50000000  0.30748200  1.0
  O  O8  1  0.50000000  0.00000000  0.30748200  1.0
  O  O9  1  0.50000000  0.50000000  0.69251800  1.0
  O  O10  1  0.00000000  0.50000000  0.69251800  1.0
  O  O11  1  0.50000000  0.00000000  0.69251800  1.0

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