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YCu2

Traditional Materials TRA

MP-ID: mp-1102436 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
YCu2
MP-ID
mp-1102436
Elements
2
Sites
12
Density
7.0714
g/cm³
Volume
202.89
ų
Cell a
5.2723
Å
Cell b
5.2723
Å
Cell c
8.4074
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.76
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
28.84 3.0961 4.1 (1,0,-1,2)
28.89 3.0909 2.1 (1,-1,0,2)
33.88 2.6459 17.9 (1,1,-2,0)
34.01 2.6361 35.4 (2,-1,-1,0)
37.63 2.3901 63.7 (1,0,-1,3)
37.67 2.3877 31.7 (1,-1,0,3)
39.37 2.2886 11.2 (2,0,-2,0)
39.52 2.2802 5.5 (2,-2,0,0)
40.28 2.2392 50.4 (1,1,-2,2)
40.39 2.2333 100.0 (2,-1,-1,2)
40.87 2.2082 71.4 (2,0,-2,1)
41.01 2.2007 35.2 (2,-2,0,1)
43.03 2.1019 24.7 (0,0,0,4)
45.11 2.0100 10.5 (2,0,-2,2)
45.24 2.0043 5.3 (2,-2,0,2)
47.61 1.9101 7.2 (1,0,-1,4)
47.64 1.9089 3.6 (1,-1,0,4)
51.56 1.7726 1.0 (2,0,-2,3)
58.48 1.5783 3.9 (1,0,-1,5)
58.50 1.5777 1.9 (1,-1,0,5)
60.70 1.5257 6.3 (3,0,-3,0)
60.95 1.5201 3.1 (3,-3,0,0)
63.11 1.4732 13.5 (2,1,-3,3)
63.24 1.4704 13.4 (3,-1,-2,3)
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Energy Properties

Formation Energy/atom
-0.17306
eV/atom
Energy/atom
-14.17546
eV/atom
Energy above Hull
0.0735
eV/atom
Uncorrected Energy
-5.0759
eV/atom
Volume/atom
16.91
ų
c/a Ratio
1.5946

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.819
Family
Cu-based Alloy
Matrix Element
Cu · 0.667

Related Tasks

Related computation task IDs (1)
aaadzzvo

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102436
Reference Citation

The crystal structure and related material properties of YCu2 were obtained from the Materials Project database (MP-ID: mp-1102436, 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
Raw CIF Data 
# generated using pymatgen
data_YCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27229977
_cell_length_b   5.27229977
_cell_length_c   8.40739200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.75643165
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCu2
_chemical_formula_sum   'Y4 Cu8'
_cell_volume   202.88634068
_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  0.66679800  0.33320200  0.55756900  1.0
  Y  Y1  1  0.33320200  0.66679800  0.44243100  1.0
  Y  Y2  1  0.33320200  0.66679800  0.05756900  1.0
  Y  Y3  1  0.66679800  0.33320200  0.94243100  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.16539900  0.33129800  0.75000000  1.0
  Cu  Cu7  1  0.16547800  0.83452200  0.75000000  1.0
  Cu  Cu8  1  0.66870200  0.83460100  0.75000000  1.0
  Cu  Cu9  1  0.83460100  0.66870200  0.25000000  1.0
  Cu  Cu10  1  0.83452200  0.16547800  0.25000000  1.0
  Cu  Cu11  1  0.33129800  0.16539900  0.25000000  1.0
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