Lu2ZnCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-973662 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Lu2ZnCu

MP-ID

mp-973662

Elements

Sites

Density

10.0497

g/cm³

Volume

79.13

Å³

Cell a

4.8189

Cell b

4.8189

Cell c

4.8189

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 8)

2θ	d (Å)	I	hkl
26.15	3.4075	22.1	(1,1,0)
37.32	2.4095	100.0	(2,1,1)
46.14	1.9673	6.7	(2,2,2)
53.81	1.7037	17.3	(2,2,0)
60.78	1.5239	9.3	(3,2,1)
67.31	1.3911	34.8	(3,3,2)
79.57	1.2047	10.8	(4,2,2)
85.49	1.1358	4.9	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.32277

eV/atom

Energy/atom

-3.92335

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.3311

eV/atom

Volume/atom

19.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (5)

aaadnylt aaadtosu aaaeimeq aaaesfki aaafxecr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973662

Reference Citation

The crystal structure and related material properties of Lu2ZnCu were obtained from the Materials Project database (MP-ID: mp-973662, 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…

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Raw CIF Data

# generated using pymatgen
data_Lu2ZnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81890070
_cell_length_b   4.81890070
_cell_length_c   4.81890070
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2ZnCu
_chemical_formula_sum   'Lu2 Zn1 Cu1'
_cell_volume   79.12777111
_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
  Lu  Lu0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Lu  Lu1  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn2  1  0.74999900  0.74999900  0.74999900  1.0
  Cu  Cu3  1  0.24999900  0.24999900  0.24999900  1.0

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