Ba5As3

传统材料 TRA

MP-ID: mp-10045 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ba5As3

MP-ID

mp-10045

Elements

Sites

Density

4.9450

g/cm³

Volume

612.10

Å³

Cell a

9.5481

Cell b

9.5482

Cell c

7.7527

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
10.70	8.2690	6.5	(1,-1,0,0)
10.70	8.2689	6.5	(0,1,-1,0)
10.70	8.2689	6.5	(1,0,-1,0)
21.49	4.1345	9.6	(2,-2,0,0)
21.49	4.1345	9.6	(0,2,-2,0)
21.49	4.1345	9.6	(2,0,-2,0)
21.86	4.0652	8.4	(1,-2,1,1)
21.86	4.0651	8.4	(2,-1,-1,1)
21.86	4.0651	8.4	(1,1,-2,1)
22.94	3.8764	48.9	(0,0,0,2)
25.38	3.5098	24.6	(1,-1,0,2)
25.38	3.5098	24.6	(0,1,-1,2)
25.38	3.5098	24.6	(1,0,-1,2)
28.56	3.1254	14.3	(2,-3,1,0)
28.56	3.1254	14.3	(1,-3,2,0)
28.56	3.1254	14.3	(3,-2,-1,0)
28.56	3.1254	14.3	(3,-1,-2,0)
28.56	3.1254	14.3	(1,2,-3,0)
28.56	3.1254	14.3	(2,1,-3,0)
29.69	3.0093	100.0	(1,-2,1,2)
29.69	3.0093	100.0	(2,-1,-1,2)
29.69	3.0093	100.0	(1,1,-2,2)
30.85	2.8987	41.6	(2,-3,1,1)
30.85	2.8987	41.6	(1,-3,2,1)

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Energy Properties

Formation Energy/atom

-1.00537

eV/atom

Energy/atom

-3.95602

eV/atom

Energy above Hull

0.0092

eV/atom

Uncorrected Energy

-23.2672

eV/atom

Volume/atom

38.26

Å³

c/a Ratio

0.8120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0030

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.593

Family

Binary Alloy

Matrix Element

Ba · 0.625

Related Tasks

Related computation task IDs (5)

aaadotum aaadseuf aaaelwlw aaaesjwz aaafsjif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10045

Reference Citation

The crystal structure and related material properties of Ba5As3 were obtained from the Materials Project database (MP-ID: mp-10045, 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_Ba5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54814115
_cell_length_b   9.54818993
_cell_length_c   7.75271094
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00042248
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5As3
_chemical_formula_sum   'Ba10 As6'
_cell_volume   612.09982368
_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
  Ba  Ba0  1  0.00000100  0.25739591  0.75000000  1.0
  Ba  Ba1  1  0.99999900  0.74260409  0.25000000  1.0
  Ba  Ba2  1  0.25739691  0.25739691  0.25000000  1.0
  Ba  Ba3  1  0.25739691  0.00000100  0.75000000  1.0
  Ba  Ba4  1  0.74260309  0.74260309  0.75000000  1.0
  Ba  Ba5  1  0.74260409  0.99999900  0.25000000  1.0
  Ba  Ba6  1  0.33333300  0.66666700  0.50000000  1.0
  Ba  Ba7  1  0.66666700  0.33333300  0.00000000  1.0
  Ba  Ba8  1  0.66666700  0.33333300  0.50000000  1.0
  Ba  Ba9  1  0.33333300  0.66666700  -0.00000000  1.0
  As  As10  1  0.60765956  0.00000100  0.75000000  1.0
  As  As11  1  0.60765856  0.60765856  0.25000000  1.0
  As  As12  1  0.99999900  0.39234044  0.25000000  1.0
  As  As13  1  0.00000100  0.60765956  0.75000000  1.0
  As  As14  1  0.39234144  0.39234144  0.75000000  1.0
  As  As15  1  0.39234044  0.99999900  0.25000000  1.0

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