Ca2Al2Si6SnO22

High-Entropy Materials HEA

MP-ID: mp-863005 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Ca2Al2Si6SnO22

MP-ID

mp-863005

Elements

Sites

Density

2.6248

g/cm³

Volume

978.46

Å³

Cell a

8.0409

Cell b

7.4230

Cell c

16.8206

α Angle

77.05

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
10.79	8.1964	35.3	(0,0,2)
12.23	7.2343	48.5	(0,1,0)
12.26	7.2192	40.7	(1,0,1)
14.40	6.1505	57.5	(0,1,2)
15.44	5.7400	7.3	(1,0,2)
16.47	5.3825	38.0	(1,1,1)
16.48	5.3781	12.8	(1,1,0)
18.08	4.9058	22.3	(0,1,-2)
18.16	4.8852	6.6	(1,1,2)
18.20	4.8752	100.0	(1,1,-1)
21.16	4.1985	41.5	(1,1,3)
21.22	4.1879	16.9	(1,1,-2)
21.69	4.0982	62.2	(0,0,4)
22.77	3.9047	8.8	(2,0,1)
24.38	3.6513	4.1	(1,0,4)
24.57	3.6226	6.9	(0,2,2)
24.66	3.6096	3.4	(2,0,2)
25.03	3.5579	11.6	(1,1,4)
25.09	3.5488	8.3	(1,1,-3)
25.34	3.5155	20.8	(2,1,1)
25.34	3.5142	19.9	(2,1,0)
26.45	3.3698	31.9	(1,2,1)
26.49	3.3653	33.6	(2,1,2)
27.03	3.2988	9.5	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.55152

eV/atom

Energy/atom

-7.30664

eV/atom

Energy above Hull

0.4049

eV/atom

Uncorrected Energy

-7.1993

eV/atom

Volume/atom

14.83

Å³

c/a Ratio

2.0919

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0260

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5303

J/mol·K

Ω Parameter

1.2392

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.647%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8490

smaller = more stable mixing

VEC

3.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.323

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6375

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacexvq aaaebbja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863005

Reference Citation

The crystal structure and related material properties of Ca2Al2Si6SnO22 were obtained from the Materials Project database (MP-ID: mp-863005, 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_Ca2Al2Si6SnO22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04093400
_cell_length_b   7.42303500
_cell_length_c   16.82057228
_cell_angle_alpha   77.05182632
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Al2Si6SnO22
_chemical_formula_sum   'Ca4 Al4 Si12 Sn2 O44'
_cell_volume   978.46030715
_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
  Ca  Ca0  1  0.18318200  0.99727900  0.81741700  1.0
  Ca  Ca1  1  0.68318200  0.00272100  0.68258300  1.0
  Ca  Ca2  1  0.81681800  0.00272100  0.18258300  1.0
  Ca  Ca3  1  0.31681800  0.99727900  0.31741700  1.0
  Al  Al4  1  0.49317400  0.31154800  0.78580900  1.0
  Al  Al5  1  0.99317400  0.68845200  0.71419100  1.0
  Al  Al6  1  0.50682600  0.68845200  0.21419100  1.0
  Al  Al7  1  0.00682600  0.31154800  0.28580900  1.0
  Si  Si8  1  0.33629400  0.28302300  0.96063700  1.0
  Si  Si9  1  0.83629400  0.71697700  0.53936300  1.0
  Si  Si10  1  0.66370600  0.71697700  0.03936300  1.0
  Si  Si11  1  0.16370600  0.28302300  0.46063700  1.0
  Si  Si12  1  0.35368200  0.68347200  0.66331200  1.0
  Si  Si13  1  0.85368200  0.31652800  0.83668800  1.0
  Si  Si14  1  0.64631800  0.31652800  0.33668800  1.0
  Si  Si15  1  0.14631800  0.68347200  0.16331200  1.0
  Si  Si16  1  0.29059100  0.66802100  0.99639000  1.0
  Si  Si17  1  0.79059100  0.33197900  0.50361000  1.0
  Si  Si18  1  0.70940900  0.33197900  0.00361000  1.0
  Si  Si19  1  0.20940900  0.66802100  0.49639000  1.0
  Sn  Sn20  1  0.50000000  0.00000000  0.50000000  1.0
  Sn  Sn21  1  0.00000000  0.00000000  0.00000000  1.0
  O  O22  1  0.29964000  0.15347800  0.51596700  1.0
  O  O23  1  0.79964000  0.84652200  0.98403300  1.0
  O  O24  1  0.70036000  0.84652200  0.48403300  1.0
  O  O25  1  0.20036000  0.15347800  0.01596700  1.0
  O  O26  1  0.51726300  0.25817600  0.00777200  1.0
  O  O27  1  0.01726300  0.74182400  0.49222800  1.0
  O  O28  1  0.48273700  0.74182400  0.99222800  1.0
  O  O29  1  0.98273700  0.25817600  0.50777200  1.0
  O  O30  1  0.20082300  0.76051600  0.71228100  1.0
  O  O31  1  0.70082300  0.23948400  0.78771900  1.0
  O  O32  1  0.79917700  0.23948400  0.28771900  1.0
  O  O33  1  0.29917700  0.76051600  0.21228100  1.0
  O  O34  1  0.47925300  0.85152700  0.62154500  1.0
  O  O35  1  0.97925300  0.14847300  0.87845500  1.0
  O  O36  1  0.52074700  0.14847300  0.37845500  1.0
  O  O37  1  0.02074700  0.85152700  0.12154500  1.0
  O  O38  1  0.36230600  0.23746900  0.86973700  1.0
  O  O39  1  0.86230600  0.76253100  0.63026300  1.0
  O  O40  1  0.63769400  0.76253100  0.13026300  1.0
  O  O41  1  0.13769400  0.23746900  0.36973700  1.0
  O  O42  1  0.16629100  0.83210300  0.95014100  1.0
  O  O43  1  0.66629100  0.16789700  0.54985900  1.0
  O  O44  1  0.83370900  0.16789700  0.04985900  1.0
  O  O45  1  0.33370900  0.83210300  0.45014100  1.0
  O  O46  1  0.45618700  0.52430700  0.72488500  1.0
  O  O47  1  0.95618700  0.47569300  0.77511500  1.0
  O  O48  1  0.54381300  0.47569300  0.27511500  1.0
  O  O49  1  0.04381300  0.52430700  0.22488500  1.0
  O  O50  1  0.46594500  0.95910200  0.78182500  1.0
  O  O51  1  0.96594500  0.04089800  0.71817500  1.0
  O  O52  1  0.53405500  0.04089800  0.21817500  1.0
  O  O53  1  0.03405500  0.95910200  0.28182500  1.0
  O  O54  1  0.41928500  0.12480700  0.73002400  1.0
  O  O55  1  0.91928500  0.87519300  0.76997600  1.0
  O  O56  1  0.58071500  0.87519300  0.26997600  1.0
  O  O57  1  0.08071500  0.12480700  0.23002400  1.0
  O  O58  1  0.28081800  0.50146000  0.94765500  1.0
  O  O59  1  0.78081800  0.49854000  0.55234500  1.0
  O  O60  1  0.71918200  0.49854000  0.05234500  1.0
  O  O61  1  0.21918200  0.50146000  0.44765500  1.0
  O  O62  1  0.26271500  0.59546400  0.59236100  1.0
  O  O63  1  0.76271600  0.40453600  0.90763900  1.0
  O  O64  1  0.73728500  0.40453600  0.40763900  1.0
  O  O65  1  0.23728500  0.59546400  0.09236100  1.0

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