Lu8Cd3BiAu8

高熵材料 HEA

MP-ID: mp-3295926 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Lu8Cd3BiAu8

MP-ID

mp-3295926

Elements

Sites

Density

13.2405

g/cm³

Volume

441.67

Å³

Cell a

7.8931

Cell b

7.8931

Cell c

7.0893

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
15.88	5.5813	10.8	(1,1,0)
22.53	3.9466	1.0	(2,0,0)
25.12	3.5446	3.3	(0,0,2)
32.07	2.7906	6.2	(2,2,0)
34.00	2.6371	17.3	(2,0,2)
34.54	2.5967	1.5	(2,2,1)
35.90	2.5012	100.0	(2,1,2)
35.98	2.4960	45.9	(3,1,0)
38.23	2.3544	2.0	(3,1,1)
39.82	2.2638	1.9	(1,0,3)
41.24	2.1892	7.8	(3,2,0)
41.50	2.1761	1.1	(1,1,3)
44.39	2.0408	5.7	(3,1,2)
45.99	1.9733	7.5	(4,0,0)
47.49	1.9144	4.2	(4,1,0)
48.90	1.8626	8.7	(3,2,2)
48.96	1.8604	6.6	(3,3,0)
51.57	1.7723	10.9	(0,0,4)
51.80	1.7650	3.5	(4,2,0)
54.48	1.6844	8.9	(4,1,2)
55.81	1.6473	3.1	(3,3,2)
59.74	1.5480	1.8	(5,1,0)
62.03	1.4961	1.9	(2,2,4)
62.43	1.4875	1.5	(4,1,3)

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Energy Properties

Formation Energy/atom

-0.85819

eV/atom

Energy/atom

-42.26499

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.2650

eV/atom

Volume/atom

22.08

Å³

c/a Ratio

0.8982

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0156

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1674

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7057

J/mol·K

Ω Parameter

2.7798

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.970%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5740

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.962

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295926

Reference Citation

The crystal structure and related material properties of Lu8Cd3BiAu8 were obtained from the Materials Project database (MP-ID: mp-3295926, 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_Lu8Cd3BiAu8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89309386
_cell_length_b   7.89309386
_cell_length_c   7.08927645
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu8Cd3BiAu8
_chemical_formula_sum   'Lu8 Cd3 Bi1 Au8'
_cell_volume   441.66852012
_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  0.84070581  0.15703696  0.50213662  1.0
  Lu  Lu1  1  0.15929419  0.84296304  0.50213662  1.0
  Lu  Lu2  1  0.34296304  0.34070581  0.99786338  1.0
  Lu  Lu3  1  0.65703696  0.65929419  0.99786338  1.0
  Lu  Lu4  1  0.67594263  0.67904929  0.50208751  1.0
  Lu  Lu5  1  0.32405737  0.32095071  0.50208751  1.0
  Lu  Lu6  1  0.17905029  0.82405737  0.99791249  1.0
  Lu  Lu7  1  0.82095071  0.17594363  0.99791249  1.0
  Cd  Cd8  1  0.00000000  0.50000000  0.75000000  1.0
  Cd  Cd9  1  0.50000000  0.00000000  0.75000000  1.0
  Cd  Cd10  1  0.00000000  0.50000000  0.25000000  1.0
  Bi  Bi11  1  0.50000000  0.00000000  0.25000000  1.0
  Au  Au12  1  0.63747130  0.38048530  0.27034427  1.0
  Au  Au13  1  0.36252870  0.61951470  0.27034427  1.0
  Au  Au14  1  0.13001700  0.13090519  0.76911363  1.0
  Au  Au15  1  0.86998300  0.86909481  0.76911363  1.0
  Au  Au16  1  0.36909481  0.63001700  0.73088637  1.0
  Au  Au17  1  0.63090519  0.36998300  0.73088637  1.0
  Au  Au18  1  0.88048530  0.86252870  0.22965573  1.0
  Au  Au19  1  0.11951470  0.13747130  0.22965573  1.0

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