Yb3Lu2Sn3Cl

高熵材料 HEA

MP-ID: mp-3294090 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Yb3Lu2Sn3Cl

MP-ID

mp-3294090

Elements

Sites

Density

9.0257

g/cm³

Volume

463.86

Å³

Cell a

8.9693

Cell b

8.9692

Cell c

6.6582

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
11.39	7.7677	2.1	(1,-1,0,0)
11.39	7.7674	2.0	(1,0,-1,0)
11.39	7.7673	2.0	(0,1,-1,0)
19.80	4.4847	1.1	(2,-1,-1,0)
19.80	4.4846	1.1	(1,-2,1,0)
19.80	4.4844	1.1	(1,1,-2,0)
22.90	3.8839	2.8	(2,-2,0,0)
22.90	3.8837	2.9	(2,0,-2,0)
22.90	3.8837	2.9	(0,2,-2,0)
23.92	3.7196	3.6	(2,-1,-1,1)
23.92	3.7196	3.6	(1,-2,1,1)
23.92	3.7195	3.6	(1,1,-2,1)
26.78	3.3291	42.3	(0,0,0,2)
29.18	3.0599	14.6	(1,-1,0,2)
29.19	3.0599	14.6	(1,0,-1,2)
29.19	3.0599	14.6	(0,1,-1,2)
30.45	2.9359	13.6	(3,-2,-1,0)
30.45	2.9359	13.6	(2,-3,1,0)
30.45	2.9359	13.6	(3,-1,-2,0)
30.45	2.9358	13.6	(1,-3,2,0)
30.45	2.9358	13.6	(2,1,-3,0)
30.45	2.9358	13.6	(1,2,-3,0)
33.35	2.6864	49.5	(3,-2,-1,1)
33.35	2.6863	49.5	(2,-3,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.01490

eV/atom

Energy/atom

-30.58588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5859

eV/atom

Volume/atom

25.77

Å³

c/a Ratio

0.7423

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8600

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6468

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294090

Reference Citation

The crystal structure and related material properties of Yb3Lu2Sn3Cl were obtained from the Materials Project database (MP-ID: mp-3294090, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Yb3Lu2Sn3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96932263
_cell_length_b   8.96921029
_cell_length_c   6.65820056
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00281094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Lu2Sn3Cl
_chemical_formula_sum   'Yb6 Lu4 Sn6 Cl2'
_cell_volume   463.86227674
_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
  Yb  Yb0  1  0.74872937  0.00001597  0.75000000  1.0
  Yb  Yb1  1  0.74873826  0.74874188  0.25000000  1.0
  Yb  Yb2  1  0.99998043  0.25126635  0.25000000  1.0
  Yb  Yb3  1  0.00001957  0.74873365  0.75000000  1.0
  Yb  Yb4  1  0.25126174  0.25125812  0.75000000  1.0
  Yb  Yb5  1  0.25127063  0.99998403  0.25000000  1.0
  Lu  Lu6  1  0.66669654  0.33327727  0.00000395  1.0
  Lu  Lu7  1  0.33330346  0.66672273  0.50000395  1.0
  Lu  Lu8  1  0.66669654  0.33327727  0.49999605  1.0
  Lu  Lu9  1  0.33330346  0.66672273  0.99999605  1.0
  Sn  Sn10  1  0.59873745  0.59874268  0.75000000  1.0
  Sn  Sn11  1  0.00002107  0.59875193  0.25000000  1.0
  Sn  Sn12  1  0.59876351  0.00003183  0.25000000  1.0
  Sn  Sn13  1  0.40123649  0.99996817  0.75000000  1.0
  Sn  Sn14  1  0.99997893  0.40124807  0.75000000  1.0
  Sn  Sn15  1  0.40126255  0.40125732  0.25000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link