Lu(CoGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104467 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Lu(CoGe)6

MP-ID

mp-1104467

Elements

Sites

Density

9.2085

g/cm³

Volume

173.91

Å³

Cell a

5.0591

Cell b

5.0591

Cell c

7.8458

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

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
11.28	7.8458	15.3	(0,0,0,1)
20.27	4.3813	3.3	(1,0,-1,0)
23.25	3.8253	18.2	(1,0,-1,1)
30.59	2.9226	3.1	(1,0,-1,2)
30.59	2.9226	6.2	(1,-1,0,2)
34.29	2.6153	14.8	(0,0,0,3)
35.49	2.5296	100.0	(2,-1,-1,0)
37.35	2.4075	5.5	(2,-1,-1,1)
40.16	2.2456	58.6	(1,0,-1,3)
41.21	2.1907	77.7	(2,0,-2,0)
42.52	2.1259	46.7	(2,-1,-1,2)
42.52	2.1259	93.4	(1,1,-2,2)
42.86	2.1100	3.9	(2,0,-2,1)
46.29	1.9614	33.8	(0,0,0,4)
47.54	1.9127	55.3	(2,0,-2,2)
50.17	1.8182	20.5	(2,-1,-1,3)
50.17	1.8182	10.2	(1,-2,1,3)
51.01	1.7902	11.5	(1,0,-1,4)
54.65	1.6794	15.6	(2,0,-2,3)
54.65	1.6794	7.8	(0,2,-2,3)
56.82	1.6203	1.7	(3,-1,-2,1)
56.82	1.6203	1.7	(2,-3,1,1)
59.65	1.5501	11.0	(2,-1,-1,4)
60.70	1.5256	2.1	(3,-2,-1,2)

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Energy Properties

Formation Energy/atom

-0.34245

eV/atom

Energy/atom

-6.11632

eV/atom

Energy above Hull

0.0033

eV/atom

Uncorrected Energy

-6.1163

eV/atom

Volume/atom

13.38

Å³

c/a Ratio

1.5508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0557

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

3.9165

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1904

smaller = more stable mixing

VEC

6.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.946

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeiygr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104467

Reference Citation

The crystal structure and related material properties of Lu(CoGe)6 were obtained from the Materials Project database (MP-ID: mp-1104467, 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_Lu(CoGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05914100
_cell_length_b   5.05914021
_cell_length_c   7.84577700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(CoGe)6
_chemical_formula_sum   'Lu1 Co6 Ge6'
_cell_volume   173.90821463
_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
  Co  Co1  1  0.50000000  0.50000000  0.75028300  1.0
  Co  Co2  1  0.50000000  0.00000000  0.75028300  1.0
  Co  Co3  1  0.00000000  0.50000000  0.75028300  1.0
  Co  Co4  1  0.50000000  0.50000000  0.24971700  1.0
  Co  Co5  1  0.50000000  0.00000000  0.24971700  1.0
  Co  Co6  1  0.00000000  0.50000000  0.24971700  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge9  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge10  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.65637300  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.34362700  1.0

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