YbCu2

Traditional Materials TRA

MP-ID: mp-1103426 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YbCu2

MP-ID

mp-1103426

Elements

Sites

Density

10.4846

g/cm³

Volume

190.14

Å³

Cell a

5.1204

Cell b

5.1204

Cell c

8.3739

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
20.02	4.4344	8.5	(1,0,-1,0)
21.22	4.1870	8.1	(0,0,0,2)
22.69	3.9189	5.7	(1,0,-1,1)
29.34	3.0444	4.7	(1,0,-1,2)
29.34	3.0444	9.5	(1,-1,0,2)
35.05	2.5602	58.6	(2,-1,-1,0)
38.09	2.3623	27.4	(1,0,-1,3)
38.09	2.3623	54.8	(1,-1,0,3)
40.69	2.2172	4.7	(2,0,-2,0)
40.69	2.2172	9.4	(2,-2,0,0)
41.34	2.1842	100.0	(2,-1,-1,2)
42.16	2.1434	32.3	(2,0,-2,1)
42.16	2.1434	16.1	(2,-2,0,1)
43.22	2.0935	9.7	(0,0,0,4)
48.06	1.8931	2.6	(1,0,-1,4)
52.72	1.7361	2.3	(2,0,-2,3)
58.95	1.5668	12.2	(1,0,-1,5)
59.40	1.5560	3.3	(3,-1,-2,2)
62.87	1.4781	3.6	(3,0,-3,0)
62.87	1.4781	7.3	(3,-3,0,0)
64.89	1.4369	22.8	(3,-1,-2,3)
64.89	1.4369	11.4	(2,-3,1,3)
67.06	1.3957	2.6	(0,0,0,6)
67.16	1.3938	7.7	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.25207

eV/atom

Energy/atom

-19.65972

eV/atom

Energy above Hull

0.0508

eV/atom

Uncorrected Energy

-19.6597

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

1.6354

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

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

Score

0.754

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (2)

aaaezjmz aaahbagn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103426

Reference Citation

The crystal structure and related material properties of YbCu2 were obtained from the Materials Project database (MP-ID: mp-1103426, 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_YbCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12042711
_cell_length_b   5.12042661
_cell_length_c   8.37391718
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999404
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCu2
_chemical_formula_sum   'Yb4 Cu8'
_cell_volume   190.13919608
_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
  Yb  Yb0  1  0.66666700  0.33333400  0.55707646  1.0
  Yb  Yb1  1  0.33333300  0.66666600  0.44292354  1.0
  Yb  Yb2  1  0.33333300  0.66666600  0.05707646  1.0
  Yb  Yb3  1  0.66666700  0.33333400  0.94292354  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  0.16627833  0.33255666  0.75000000  1.0
  Cu  Cu7  1  0.16627833  0.83372167  0.75000000  1.0
  Cu  Cu8  1  0.66744334  0.83372167  0.75000000  1.0
  Cu  Cu9  1  0.83372167  0.66744334  0.25000000  1.0
  Cu  Cu10  1  0.83372167  0.16627833  0.25000000  1.0
  Cu  Cu11  1  0.33255666  0.16627833  0.25000000  1.0

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