DySi2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-993 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

DySi2

MP-ID

mp-993

Elements

Sites

Density

6.3281

g/cm³

Volume

57.38

Å³

Cell a

4.0947

Cell b

4.0947

Cell c

3.9519

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 18)

2θ	d (Å)	I	hkl
22.50	3.9519	13.1	(0,0,0,1)
25.11	3.5461	51.5	(1,0,-1,0)
33.97	2.6393	100.0	(1,0,-1,1)
44.24	2.0473	31.5	(2,-1,-1,0)
45.93	1.9759	9.4	(0,0,0,2)
50.18	1.8179	10.3	(2,-1,-1,1)
51.55	1.7730	7.6	(2,0,-2,0)
53.06	1.7261	13.9	(1,0,-1,2)
56.92	1.6177	22.7	(2,0,-2,1)
65.67	1.4218	19.4	(2,-1,-1,2)
70.23	1.3403	6.0	(3,-1,-2,0)
71.49	1.3197	5.7	(2,0,-2,2)
74.80	1.2693	20.3	(3,-1,-2,1)
77.26	1.2348	9.3	(1,0,-1,3)
81.42	1.1820	5.4	(3,0,-3,0)
85.80	1.1325	2.2	(3,0,-3,1)
88.06	1.1092	6.8	(3,-1,-2,2)
88.20	1.1078	2.1	(2,-1,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.56008

eV/atom

Energy/atom

-17.06985

eV/atom

Energy above Hull

0.0871

eV/atom

Uncorrected Energy

-5.6763

eV/atom

Volume/atom

19.13

Å³

c/a Ratio

0.9651

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

87.052

GPa

G_VRH

23.018

GPa

Young's Modulus E

63.461

GPa

Poisson Ratio ν

0.378

Pugh Ratio K/G

3.782

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

6.138

Lame λ

71.707

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.565

Family

Binary Alloy

Matrix Element

Si · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.1380

Homogeneous Poisson ν

0.3780

Debye Temperature

376.9

Sound Velocity

2,152.6

m/s

Homogeneity

0.3780

Related Tasks

Related computation task IDs (5)

aaadmtmj aaadrbyo aaaefioc aaaeuprt aaafxgtx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-993

Reference Citation

The crystal structure and related material properties of DySi2 were obtained from the Materials Project database (MP-ID: mp-993, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_DySi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09466396
_cell_length_b   4.09466396
_cell_length_c   3.95187400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DySi2
_chemical_formula_sum   'Dy1 Si2'
_cell_volume   57.38128320
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.66666700  0.33333300  0.50000000  1.0
  Si  Si2  1  0.33333300  0.66666700  0.50000000  1.0

Get direct link