Ba5Sb3

传统材料 TRA

MP-ID: mp-9909 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ba5Sb3

MP-ID

mp-9909

Elements

Sites

Density

4.9741

g/cm³

Volume

702.33

Å³

Cell a

10.1349

Cell b

10.1349

Cell c

7.8954

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

Yes

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
10.08	8.7771	5.0	(1,0,-1,0)
10.08	8.7771	10.0	(1,-1,0,0)
20.23	4.3886	1.6	(2,0,-2,0)
20.23	4.3886	3.3	(2,-2,0,0)
22.52	3.9477	34.6	(0,0,0,2)
24.73	3.6003	23.6	(1,0,-1,2)
26.88	3.3174	12.8	(3,-1,-2,0)
26.88	3.3174	12.8	(3,-2,-1,0)
26.88	3.3174	12.8	(2,-3,1,0)
28.66	3.1142	50.0	(1,1,-2,2)
28.66	3.1142	100.0	(2,-1,-1,2)
29.20	3.0584	47.2	(3,-1,-2,1)
29.20	3.0584	47.2	(3,-2,-1,1)
29.20	3.0584	47.2	(2,-3,1,1)
30.46	2.9350	3.7	(2,0,-2,2)
30.46	2.9350	7.4	(2,-2,0,2)
30.56	2.9257	28.8	(3,0,-3,0)
30.56	2.9257	57.6	(3,-3,0,0)
36.93	2.4343	1.5	(4,-1,-3,0)
36.93	2.4343	1.5	(4,-3,-1,0)
36.93	2.4343	1.5	(3,-4,1,0)
37.27	2.4126	3.5	(4,-2,-2,1)
37.27	2.4125	1.8	(2,-4,2,1)
38.29	2.3505	1.3	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-1.06896

eV/atom

Energy/atom

-3.81669

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3792

eV/atom

Volume/atom

43.90

Å³

c/a Ratio

0.7790

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0065

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002860

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

0.679

Family

Binary Alloy

Matrix Element

Ba · 0.625

Related Tasks

Related computation task IDs (5)

aaadnqjz aaadwnsb aaaemnqo aaaetrmt aaafcmzq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9909

Reference Citation

The crystal structure and related material properties of Ba5Sb3 were obtained from the Materials Project database (MP-ID: mp-9909, 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_Ba5Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.13492873
_cell_length_b   10.13491976
_cell_length_c   7.89536170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Sb3
_chemical_formula_sum   'Ba10 Sb6'
_cell_volume   702.33418368
_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  -0.00000000  0.25625462  0.75000000  1.0
  Ba  Ba1  1  0.00000000  0.74374538  0.25000000  1.0
  Ba  Ba2  1  0.25625462  0.25625462  0.25000000  1.0
  Ba  Ba3  1  0.25625462  -0.00000000  0.75000000  1.0
  Ba  Ba4  1  0.74374538  0.74374538  0.75000000  1.0
  Ba  Ba5  1  0.74374538  0.00000000  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
  Sb  Sb10  1  0.60986282  0.00000000  0.75000000  1.0
  Sb  Sb11  1  0.60986282  0.60986282  0.25000000  1.0
  Sb  Sb12  1  -0.00000000  0.39013718  0.25000000  1.0
  Sb  Sb13  1  0.00000000  0.60986282  0.75000000  1.0
  Sb  Sb14  1  0.39013718  0.39013718  0.75000000  1.0
  Sb  Sb15  1  0.39013718  -0.00000000  0.25000000  1.0

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