YZn2

Traditional Materials TRA

MP-ID: mp-1095495 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YZn2

MP-ID

mp-1095495

Elements

Sites

Density

6.4567

g/cm³

Volume

226.04

Å³

Cell a

5.5090

Cell b

5.5090

Cell c

8.6001

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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 24)

2θ	d (Å)	I	hkl
18.60	4.7709	1.2	(1,0,-1,0)
27.93	3.1941	4.6	(1,0,-1,2)
32.51	2.7545	51.7	(2,-1,-1,0)
36.57	2.4572	91.8	(1,0,-1,3)
37.71	2.3855	11.1	(2,0,-2,0)
37.71	2.3855	5.5	(2,-2,0,0)
38.83	2.3194	50.0	(1,1,-2,2)
38.83	2.3194	100.0	(2,-1,-1,2)
39.19	2.2987	72.6	(2,0,-2,1)
39.19	2.2987	36.3	(2,-2,0,1)
42.02	2.1500	24.6	(0,0,0,4)
43.38	2.0860	11.5	(2,0,-2,2)
43.38	2.0860	5.7	(2,-2,0,2)
46.32	1.9602	10.2	(1,0,-1,4)
49.72	1.8337	2.1	(2,0,-2,3)
55.24	1.6629	1.1	(3,-1,-2,2)
56.91	1.6181	5.0	(1,0,-1,5)
57.99	1.5903	6.3	(3,0,-3,0)
57.99	1.5903	3.1	(3,-3,0,0)
60.67	1.5264	26.1	(3,-1,-2,3)
60.67	1.5264	13.0	(3,-2,-1,3)
62.24	1.4916	23.6	(3,0,-3,2)
62.24	1.4916	11.8	(3,-3,0,2)
65.07	1.4334	3.9	(0,0,0,6)

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Energy Properties

Formation Energy/atom

-0.36316

eV/atom

Energy/atom

-13.07476

eV/atom

Energy above Hull

0.0331

eV/atom

Uncorrected Energy

-13.0748

eV/atom

Volume/atom

18.84

Å³

c/a Ratio

1.5611

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.845

Family

Zn-based Alloy

Matrix Element

Zn · 0.667

Related Tasks

Related computation task IDs (2)

aaadturg aaaeluye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095495

Reference Citation

The crystal structure and related material properties of YZn2 were obtained from the Materials Project database (MP-ID: mp-1095495, 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_YZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50899241
_cell_length_b   5.50899241
_cell_length_c   8.60008179
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZn2
_chemical_formula_sum   'Y4 Zn8'
_cell_volume   226.03599849
_cell_formula_units_Z   4
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  0.33333300  0.66666700  0.44277985  1.0
  Y  Y1  1  0.66666700  0.33333300  0.55722015  1.0
  Y  Y2  1  0.66666700  0.33333300  0.94277985  1.0
  Y  Y3  1  0.33333300  0.66666700  0.05722015  1.0
  Zn  Zn4  1  0.00000000  -0.00000000  0.50000000  1.0
  Zn  Zn5  1  0.00000000  -0.00000000  0.00000000  1.0
  Zn  Zn6  1  0.83253105  0.16746895  0.25000000  1.0
  Zn  Zn7  1  0.83253105  0.66506310  0.25000000  1.0
  Zn  Zn8  1  0.33493690  0.16746895  0.25000000  1.0
  Zn  Zn9  1  0.16746895  0.83253105  0.75000000  1.0
  Zn  Zn10  1  0.16746895  0.33493690  0.75000000  1.0
  Zn  Zn11  1  0.66506310  0.83253105  0.75000000  1.0

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