SbS

传统材料 TRA

MP-ID: mp-1065860 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SbS

MP-ID

mp-1065860

Elements

Sites

Density

2.5603

g/cm³

Volume

199.53

Å³

Cell a

3.8694

Cell b

5.0079

Cell c

10.3625

α Angle

83.91

β Angle

87.94

γ Angle

89.42

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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 24)

2θ	d (Å)	I	hkl
8.59	10.2976	100.0	(0,0,1)
17.22	5.1488	4.7	(0,0,2)
20.62	4.3078	2.9	(0,1,-1)
23.50	3.7852	1.5	(0,1,2)
26.18	3.4039	5.4	(0,1,-2)
28.37	3.1454	1.3	(1,0,2)
29.15	3.0636	5.2	(1,1,0)
29.33	3.0447	6.4	(1,-1,0)
29.37	3.0412	2.0	(1,0,-2)
29.64	3.0139	8.0	(1,1,1)
30.01	2.9772	1.9	(0,1,3)
30.30	2.9497	7.3	(1,-1,-1)
30.93	2.8908	1.9	(1,-1,1)
32.59	2.7474	4.8	(1,1,2)
33.23	2.6959	4.5	(0,1,-3)
33.64	2.6645	3.2	(1,-1,-2)
34.32	2.6130	2.3	(1,0,3)
34.85	2.5744	1.4	(0,0,4)
35.58	2.5235	2.4	(1,0,-3)
36.07	2.4898	1.0	(0,2,0)
36.21	2.4807	3.2	(0,2,1)
37.60	2.3925	1.7	(0,1,4)
38.46	2.3406	3.6	(0,2,2)
41.14	2.1941	2.0	(0,1,-4)

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Energy Properties

Formation Energy/atom

-0.06067

eV/atom

Energy/atom

-16.93085

eV/atom

Energy above Hull

0.1787

eV/atom

Uncorrected Energy

-4.1618

eV/atom

Volume/atom

49.88

Å³

c/a Ratio

2.6780

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sb · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.425

Family

Binary Alloy

Matrix Element

Sb · 0.500

Related Tasks

Related computation task IDs (5)

aaaciqvh aaaencpk aaafairv aaafanxd aaafwxds

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1065860

Reference Citation

The crystal structure and related material properties of SbS were obtained from the Materials Project database (MP-ID: mp-1065860, 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_SbS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86944000
_cell_length_b   5.00789087
_cell_length_c   10.36245113
_cell_angle_alpha   83.90736607
_cell_angle_beta   87.93891587
_cell_angle_gamma   89.41855332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbS
_chemical_formula_sum   'Sb2 S2'
_cell_volume   199.53338640
_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
  Sb  Sb0  1  0.26906800  0.80763400  0.42130600  1.0
  Sb  Sb1  1  0.73093200  0.19236600  0.57869400  1.0
  S  S2  1  0.76149000  0.42450900  0.36165600  1.0
  S  S3  1  0.23851000  0.57549100  0.63834400  1.0

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