YSF

弹性数据 ELA

MP-ID: mp-10086 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

YSF

MP-ID

mp-10086

Elements

Sites

Density

4.7834

g/cm³

Volume

97.18

Å³

Cell a

3.7730

Cell b

3.7730

Cell c

6.8267

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
12.97	6.8267	5.0	(0,0,1)
26.11	3.4133	39.3	(0,0,2)
27.00	3.3022	100.0	(1,0,1)
33.59	2.6679	76.4	(1,1,0)
35.46	2.5312	40.2	(1,0,2)
36.15	2.4849	8.3	(1,1,1)
43.03	2.1020	91.1	(1,1,2)
46.61	1.9486	49.5	(1,0,3)
48.24	1.8865	49.1	(2,0,0)
52.88	1.7313	2.7	(1,1,3)
53.71	1.7067	4.0	(0,0,4)
55.67	1.6511	19.3	(2,0,2)
56.15	1.6380	26.5	(2,1,1)
59.44	1.5550	10.9	(1,0,4)
61.28	1.5126	14.7	(2,1,2)
64.85	1.4377	2.2	(1,1,4)
68.75	1.3653	2.6	(0,0,5)
69.33	1.3554	28.9	(2,1,3)
70.61	1.3340	14.5	(2,2,0)
73.81	1.2839	13.3	(1,0,5)
75.05	1.2656	5.3	(2,0,4)
76.70	1.2424	7.7	(2,2,2)
77.11	1.2369	5.0	(3,0,1)
78.73	1.2154	2.7	(1,1,5)

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Energy Properties

Formation Energy/atom

-3.28091

eV/atom

Energy/atom

-7.46794

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8233

eV/atom

Volume/atom

16.20

Å³

c/a Ratio

1.8094

Electronic Properties

Metallic

Non-metal

Band Gap

1.314

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

104.335

GPa

G_VRH

54.195

GPa

Young's Modulus E

138.589

GPa

Poisson Ratio ν

0.279

Pugh Ratio K/G

1.925

Vickers Hardness Est.

6.607

GPa

Ductility

Brittle

Anisotropy

0.102

Lame λ

68.205

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1020

Homogeneous Poisson ν

0.2790

Debye Temperature

463.1

Sound Velocity

3,749.7

m/s

Homogeneity

0.2790

Related Tasks

Related computation task IDs (7)

aaabndac aaacmyuh aaaegosb aaaeuurz aaafangu aaafwwjx aaagbmjb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10086

Reference Citation

The crystal structure and related material properties of YSF were obtained from the Materials Project database (MP-ID: mp-10086, 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_YSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77298504
_cell_length_b   3.77298504
_cell_length_c   6.82666712
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSF
_chemical_formula_sum   'Y2 S2 F2'
_cell_volume   97.18044711
_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
  Y  Y0  1  0.75000000  0.75000000  0.22722802  1.0
  Y  Y1  1  0.25000000  0.25000000  0.77277198  1.0
  S  S2  1  0.75000000  0.75000000  0.64556719  1.0
  S  S3  1  0.25000000  0.25000000  0.35443281  1.0
  F  F4  1  0.75000000  0.25000000  -0.00000000  1.0
  F  F5  1  0.25000000  0.75000000  -0.00000000  1.0

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