LuCo2Sn

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-865797 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LuCo2Sn

MP-ID

mp-865797

Elements

Sites

Density

10.6759

g/cm³

Volume

64.01

Å³

Cell a

4.4901

Cell b

4.4901

Cell c

4.4901

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

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 9)

2θ	d (Å)	I	hkl
24.28	3.6662	3.8	(1,1,1)
28.10	3.1750	20.8	(1,1,0)
40.17	2.2451	100.0	(2,1,1)
47.49	1.9146	1.8	(2,2,1)
49.74	1.8331	6.4	(2,2,2)
58.11	1.5875	16.7	(2,2,0)
65.77	1.4199	8.9	(3,2,1)
72.99	1.2962	33.9	(3,1,0)
86.75	1.1225	11.0	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.32022

eV/atom

Energy/atom

-6.01974

eV/atom

Energy above Hull

0.0275

eV/atom

Uncorrected Energy

-6.0197

eV/atom

Volume/atom

16.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0245

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016010

μB/Å³

Elastic Properties

K_VRH

127.341

GPa

G_VRH

69.170

GPa

Young's Modulus E

175.698

GPa

Poisson Ratio ν

0.270

Pugh Ratio K/G

1.841

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.032

Lame λ

81.228

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.5498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.450%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2776

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.057

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachyjj aaaddiku aaadwjxe aaaetepg aaafcxeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865797

Reference Citation

The crystal structure and related material properties of LuCo2Sn were obtained from the Materials Project database (MP-ID: mp-865797, 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_LuCo2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49012382
_cell_length_b   4.49012382
_cell_length_c   4.49012382
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuCo2Sn
_chemical_formula_sum   'Lu1 Co2 Sn1'
_cell_volume   64.01178730
_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  0.50000000  0.50000000  0.50000000  1.0
  Co  Co1  1  0.75000000  0.75000000  0.75000000  1.0
  Co  Co2  1  0.25000000  0.25000000  0.25000000  1.0
  Sn  Sn3  1  0.00000000  0.00000000  0.00000000  1.0

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