Li5Ca7Sn11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672336 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li5Ca7Sn11

MP-ID

mp-672336

Elements

Sites

Density

4.2402

g/cm³

Volume

1,269.67

Å³

Cell a

8.8710

Cell b

8.8710

Cell c

32.0324

α Angle

90.00

β Angle

90.00

γ Angle

149.76

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
10.33	8.5639	11.7	(1,-1,0)
10.69	8.2733	5.0	(1,-1,1)
11.05	8.0081	4.5	(0,0,4)
11.72	7.5521	5.8	(1,-1,2)
13.25	6.6806	14.2	(1,-1,3)
16.61	5.3387	4.0	(0,0,6)
17.29	5.1299	2.0	(1,-1,5)
19.87	4.4681	60.1	(1,0,0)
20.07	4.4253	17.8	(1,0,1)
20.64	4.3038	2.1	(1,0,2)
20.74	4.2819	3.9	(2,-2,0)
20.93	4.2442	2.5	(2,-2,1)
21.56	4.1218	69.4	(1,0,3)
22.02	4.0360	10.1	(1,-1,7)
22.20	4.0041	12.3	(0,0,8)
23.56	3.7760	19.3	(2,-2,4)
24.29	3.6649	10.8	(1,0,5)
24.54	3.6272	20.1	(1,-1,8)
24.76	3.5954	6.2	(2,-1,0)
25.01	3.5600	16.0	(2,-2,5)
26.00	3.4265	2.2	(1,0,6)
26.15	3.4074	5.2	(2,-1,3)
26.69	3.3403	8.7	(2,-2,6)
27.19	3.2800	12.4	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.48877

eV/atom

Energy/atom

-3.43177

eV/atom

Energy above Hull

0.0417

eV/atom

Uncorrected Energy

-3.4318

eV/atom

Volume/atom

27.60

Å³

c/a Ratio

3.6109

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.478

Element Family

PostTransition-Noble

Solute Fraction

0.522

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0466

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7011

J/mol·K

Ω Parameter

0.1527

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.726%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4838

smaller = more stable mixing

VEC

2.739

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.727

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9526

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.636

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.478

Related Tasks

Related computation task IDs (2)

aaacbtoa aaaebipd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672336

Reference Citation

The crystal structure and related material properties of Li5Ca7Sn11 were obtained from the Materials Project database (MP-ID: mp-672336, 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_Li5Ca7Sn11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87102787
_cell_length_b   8.87102787
_cell_length_c   32.03243700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.75636407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ca7Sn11
_chemical_formula_sum   'Li10 Ca14 Sn22'
_cell_volume   1269.67003737
_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
  Li  Li0  1  0.29166200  0.70833800  0.52791800  1.0
  Li  Li1  1  0.70833800  0.29166200  0.02791800  1.0
  Li  Li2  1  0.34215800  0.65784200  0.25000000  1.0
  Li  Li3  1  0.65784200  0.34215800  0.75000000  1.0
  Li  Li4  1  0.70833800  0.29166200  0.47208200  1.0
  Li  Li5  1  0.21160000  0.78840000  0.61644000  1.0
  Li  Li6  1  0.29166200  0.70833800  0.97208200  1.0
  Li  Li7  1  0.78840000  0.21160000  0.38356000  1.0
  Li  Li8  1  0.78840000  0.21160000  0.11644000  1.0
  Li  Li9  1  0.21160000  0.78840000  0.88356000  1.0
  Ca  Ca10  1  0.89356400  0.10643600  0.89881800  1.0
  Ca  Ca11  1  0.10643600  0.89356400  0.10118200  1.0
  Ca  Ca12  1  0.95440000  0.04560000  0.31650400  1.0
  Ca  Ca13  1  0.04560000  0.95440000  0.68349600  1.0
  Ca  Ca14  1  0.09663100  0.90336900  0.53018100  1.0
  Ca  Ca15  1  0.90336900  0.09663100  0.46981900  1.0
  Ca  Ca16  1  0.10643600  0.89356400  0.39881800  1.0
  Ca  Ca17  1  0.14877300  0.85122700  0.25000000  1.0
  Ca  Ca18  1  0.09663100  0.90336900  0.96981900  1.0
  Ca  Ca19  1  0.90336900  0.09663100  0.03018100  1.0
  Ca  Ca20  1  0.04560000  0.95440000  0.81650400  1.0
  Ca  Ca21  1  0.85122700  0.14877300  0.75000000  1.0
  Ca  Ca22  1  0.95440000  0.04560000  0.18349600  1.0
  Ca  Ca23  1  0.89356400  0.10643600  0.60118200  1.0
  Sn  Sn24  1  0.76933800  0.23066200  0.29443000  1.0
  Sn  Sn25  1  0.60851500  0.39148500  0.32519700  1.0
  Sn  Sn26  1  0.60851500  0.39148500  0.17480300  1.0
  Sn  Sn27  1  0.42867000  0.57133000  0.10789700  1.0
  Sn  Sn28  1  0.72057900  0.27942100  0.56163300  1.0
  Sn  Sn29  1  0.54527300  0.45472700  0.46153900  1.0
  Sn  Sn30  1  0.39148500  0.60851500  0.67480300  1.0
  Sn  Sn31  1  0.45472700  0.54527300  0.96153900  1.0
  Sn  Sn32  1  0.23066200  0.76933800  0.79443000  1.0
  Sn  Sn33  1  0.57133000  0.42867000  0.60789700  1.0
  Sn  Sn34  1  0.72057900  0.27942100  0.93836700  1.0
  Sn  Sn35  1  0.42867000  0.57133000  0.39210300  1.0
  Sn  Sn36  1  0.49048800  0.50951200  0.75000000  1.0
  Sn  Sn37  1  0.57133000  0.42867000  0.89210300  1.0
  Sn  Sn38  1  0.23066200  0.76933800  0.70557000  1.0
  Sn  Sn39  1  0.54527300  0.45472700  0.03846100  1.0
  Sn  Sn40  1  0.76933800  0.23066200  0.20557000  1.0
  Sn  Sn41  1  0.45472700  0.54527300  0.53846100  1.0
  Sn  Sn42  1  0.27942100  0.72057900  0.43836700  1.0
  Sn  Sn43  1  0.39148500  0.60851500  0.82519700  1.0
  Sn  Sn44  1  0.27942100  0.72057900  0.06163300  1.0
  Sn  Sn45  1  0.50951200  0.49048800  0.25000000  1.0

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