CaTh5(SnIr)6

High-Entropy Materials HEA

MP-ID: mp-3294248 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CaTh5(SnIr)6

MP-ID

mp-3294248

Elements

Sites

Density

12.5493

g/cm³

Volume

405.68

Å³

Cell a

7.5161

Cell b

7.5492

Cell c

8.2438

α Angle

90.00

β Angle

90.00

γ Angle

119.86

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
10.73	8.2438	8.1	(0,0,1)
13.52	6.5472	11.4	(0,1,0)
13.58	6.5187	3.0	(1,-1,0)
13.58	6.5186	2.9	(1,0,0)
17.30	5.1270	4.2	(0,1,1)
17.34	5.1133	6.6	(1,-1,1)
17.34	5.1132	6.6	(1,0,1)
23.57	3.7746	13.7	(1,-2,0)
23.57	3.7745	13.7	(1,1,0)
23.68	3.7581	3.3	(2,-1,0)
25.57	3.4839	8.5	(1,-1,2)
25.57	3.4838	8.5	(1,0,2)
25.96	3.4319	2.1	(1,-2,1)
25.96	3.4319	2.1	(1,1,1)
26.06	3.4195	3.6	(2,-1,1)
27.24	3.2736	8.7	(0,2,0)
27.36	3.2593	6.9	(2,-2,0)
27.36	3.2593	6.9	(2,0,0)
29.36	3.0425	2.1	(0,2,1)
32.16	2.7837	65.9	(1,-2,2)
32.16	2.7837	65.9	(1,1,2)
32.23	2.7771	86.3	(2,-1,2)
35.00	2.5635	75.1	(0,2,2)
35.10	2.5566	100.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.96200

eV/atom

Energy/atom

-47.46466

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.4647

eV/atom

Volume/atom

22.54

Å³

c/a Ratio

1.0968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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 · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

5.9455

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4085

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.022

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294248

Reference Citation

The crystal structure and related material properties of CaTh5(SnIr)6 were obtained from the Materials Project database (MP-ID: mp-3294248, 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

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Raw CIF Data

# generated using pymatgen
data_CaTh5(SnIr)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51613409
_cell_length_b   7.54920011
_cell_length_c   8.24379848
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.85660841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh5(SnIr)6
_chemical_formula_sum   'Ca1 Th5 Sn6 Ir6'
_cell_volume   405.67585456
_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
  Ca  Ca0  1  0.40597420  0.00011879  0.75000000  1.0
  Th  Th1  1  0.41256830  0.00001303  0.25000000  1.0
  Th  Th2  1  0.58200906  0.58883776  0.75000000  1.0
  Th  Th3  1  0.59200493  0.58435119  0.25000000  1.0
  Th  Th4  1  0.00777609  0.41567178  0.25000000  1.0
  Th  Th5  1  0.99311838  0.41113678  0.75000000  1.0
  Sn  Sn6  1  0.25040572  0.24337608  0.50435623  1.0
  Sn  Sn7  1  0.25040572  0.24337608  0.99564377  1.0
  Sn  Sn8  1  0.74180273  0.99999261  0.00022495  1.0
  Sn  Sn9  1  0.00701970  0.75661532  0.50433165  1.0
  Sn  Sn10  1  0.74180273  0.99999261  0.49977505  1.0
  Sn  Sn11  1  0.00701970  0.75661532  0.99566835  1.0
  Ir  Ir12  1  0.67881188  0.34607160  0.49535934  1.0
  Ir  Ir13  1  0.67881188  0.34607160  0.00464066  1.0
  Ir  Ir14  1  0.33270704  0.65387403  0.00451874  1.0
  Ir  Ir15  1  0.33270704  0.65387403  0.49548126  1.0
  Ir  Ir16  1  0.98286189  0.99999563  0.75000000  1.0
  Ir  Ir17  1  0.00219201  0.00001175  0.25000000  1.0

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