YNi2

传统材料 TRA

MP-ID: mp-1019 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

YNi2

MP-ID

mp-1019

Elements

Sites

Density

7.5899

g/cm³

Volume

90.27

Å³

Cell a

5.0352

Cell b

5.0352

Cell c

5.0352

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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 14)

2θ	d (Å)	I	hkl
35.66	2.5176	67.6	(2,1,1)
42.09	2.1470	71.4	(2,1,0)
42.09	2.1470	100.0	(1,1,-1)
44.05	2.0556	38.0	(2,0,0)
44.05	2.0556	12.7	(0,2,0)
51.32	1.7802	2.1	(2,2,0)
64.06	1.4535	17.5	(3,1,0)
64.06	1.4535	5.8	(1,-2,1)
68.47	1.3704	37.4	(3,0,0)
68.47	1.3704	12.5	(2,3,0)
75.53	1.2588	20.1	(4,2,2)
75.53	1.2588	20.1	(2,-2,0)
86.43	1.1259	5.0	(4,3,1)
86.43	1.1259	5.0	(3,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.40316

eV/atom

Energy/atom

-6.42628

eV/atom

Energy above Hull

0.0054

eV/atom

Uncorrected Energy

-15.1218

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

0.000

GPa

G_VRH

0.000

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

1.643

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-27,862.318

Lame λ

0.000

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.864

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaacjazf aaadrzew aaaegpdi aaaeuuol aaafsbju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019

Reference Citation

The crystal structure and related material properties of YNi2 were obtained from the Materials Project database (MP-ID: mp-1019, 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_YNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03515833
_cell_length_b   5.03515777
_cell_length_c   5.03515837
_cell_angle_alpha   59.99999610
_cell_angle_beta   59.99999982
_cell_angle_gamma   59.99999612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNi2
_chemical_formula_sum   'Y2 Ni4'
_cell_volume   90.26602651
_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  0.87500000  0.87500000  0.87500000  1.0
  Y  Y1  1  0.12500000  0.12500000  0.12500000  1.0
  Ni  Ni2  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  -0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link