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Er2Lu3ZnIn3

高熵材料 HEA

MP-ID: mp-3295947 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula
Er2Lu3ZnIn3
MP-ID
mp-3295947
Elements
4
Sites
18
Density
9.2415
g/cm³
Volume
456.14
ų
Cell a
8.9461
Å
Cell b
8.9461
Å
Cell c
6.5716
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.86
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-

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
11.40 7.7588 1.5 (1,0,-1,0)
22.92 3.8794 1.4 (2,0,-2,0)
22.92 3.8794 1.4 (0,2,-2,0)
22.98 3.8709 1.5 (2,-2,0,0)
24.03 3.7032 1.7 (1,1,-2,1)
24.07 3.6977 4.3 (2,-1,-1,1)
27.14 3.2858 13.9 (0,0,0,2)
29.52 3.0257 6.5 (1,0,-1,2)
29.53 3.0247 3.4 (1,-1,0,2)
30.46 2.9344 6.1 (2,1,-3,0)
30.51 2.9298 5.7 (3,-1,-2,0)
30.54 2.9271 4.9 (3,-2,-1,0)
33.44 2.6794 29.3 (2,1,-3,1)
33.49 2.6759 13.8 (3,-1,-2,1)
33.49 2.6759 13.8 (1,-3,2,1)
33.52 2.6738 28.7 (3,-2,-1,1)
33.82 2.6501 51.1 (1,1,-2,2)
33.85 2.6481 100.0 (2,-1,-1,2)
34.69 2.5863 70.7 (3,0,-3,0)
34.76 2.5806 36.5 (3,-3,0,0)
40.33 2.2365 1.0 (4,-2,-2,0)
44.27 2.0460 5.6 (3,1,-4,1)
44.32 2.0438 6.1 (4,-1,-3,1)
44.38 2.0413 4.9 (4,-3,-1,1)
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Energy Properties

Formation Energy/atom
-0.51437
eV/atom
Energy/atom
-29.26291
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.2629
eV/atom
Volume/atom
25.34
ų
c/a Ratio
0.7346

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0131
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
10.9262
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.443%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2464
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.259
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahfnrf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3295947
Reference Citation

The crystal structure and related material properties of Er2Lu3ZnIn3 were obtained from the Materials Project database (MP-ID: mp-3295947, 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_Er2Lu3ZnIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94604766
_cell_length_b   8.94604742
_cell_length_c   6.57161882
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.85559313
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Lu3ZnIn3
_chemical_formula_sum   'Er4 Lu6 Zn2 In6'
_cell_volume   456.13723036
_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
  Er  Er0  1  0.27177812  0.00066191  0.75000000  1.0
  Er  Er1  1  0.72822188  0.99933809  0.25000000  1.0
  Er  Er2  1  0.00066191  0.27177812  0.75000000  1.0
  Er  Er3  1  0.99933809  0.72822188  0.25000000  1.0
  Lu  Lu4  1  0.33424944  0.66575056  0.50000000  1.0
  Lu  Lu5  1  0.66575056  0.33424944  0.50000000  1.0
  Lu  Lu6  1  0.66575056  0.33424944  0.00000000  1.0
  Lu  Lu7  1  0.33424944  0.66575056  0.00000000  1.0
  Lu  Lu8  1  0.73132623  0.73132623  0.75000000  1.0
  Lu  Lu9  1  0.26867377  0.26867377  0.25000000  1.0
  Zn  Zn10  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn11  1  0.00000000  0.00000000  0.00000000  1.0
  In  In12  1  0.61774521  0.99950664  0.75000000  1.0
  In  In13  1  0.38225479  0.00049336  0.25000000  1.0
  In  In14  1  0.99950664  0.61774521  0.75000000  1.0
  In  In15  1  0.00049336  0.38225479  0.25000000  1.0
  In  In16  1  0.38571425  0.38571425  0.75000000  1.0
  In  In17  1  0.61428575  0.61428575  0.25000000  1.0
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