CeSn6(IrRu)2

高熵材料 HEA

MP-ID: mp-3250421 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

CeSn6(IrRu)2

MP-ID

mp-3250421

Elements

Sites

Density

10.0848

g/cm³

Volume

236.93

Å³

Cell a

6.9760

Cell b

6.9760

Cell c

6.8918

α Angle

119.64

β Angle

119.64

γ Angle

91.30

Space Group

Fmm2

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
15.63	5.6704	46.7	(1,0,-1)
18.19	4.8764	41.2	(1,1,-1)
18.22	4.8700	26.9	(0,0,1)
25.54	3.4871	22.7	(2,0,-1)
25.56	3.4847	21.9	(1,-1,1)
25.86	3.4459	18.0	(1,1,-2)
29.83	2.9952	79.4	(2,-1,-1)
30.34	2.9462	28.8	(2,1,-2)
30.34	2.9462	9.6	(1,2,-1)
30.37	2.9434	18.1	(0,1,-2)
30.37	2.9434	18.1	(1,0,-2)
31.56	2.8352	68.0	(2,0,-2)
36.01	2.4942	35.0	(2,-2,0)
36.86	2.4382	8.1	(2,2,-2)
36.92	2.4350	43.6	(0,0,2)
39.87	2.2612	100.0	(3,0,-2)
39.89	2.2599	63.1	(1,-2,2)
39.89	2.2599	63.1	(2,-1,-2)
40.29	2.2387	16.1	(1,2,-3)
40.29	2.2387	48.2	(2,1,-3)
40.63	2.2206	12.9	(3,-1,-1)
40.64	2.2200	21.9	(2,-2,1)
41.21	2.1906	49.1	(3,1,-2)
41.26	2.1882	21.8	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.43470

eV/atom

Energy/atom

-30.87884

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8788

eV/atom

Volume/atom

21.54

Å³

c/a Ratio

0.9879

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1275

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.545

Element Family

PostTransition-Noble

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

3.0187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.323%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2915

smaller = more stable mixing

VEC

5.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250421

Reference Citation

The crystal structure and related material properties of CeSn6(IrRu)2 were obtained from the Materials Project database (MP-ID: mp-3250421, 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_CeSn6(IrRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97600012
_cell_length_b   6.97599998
_cell_length_c   6.89175195
_cell_angle_alpha   119.64448755
_cell_angle_beta   119.64447867
_cell_angle_gamma   91.30149134
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSn6(IrRu)2
_chemical_formula_sum   'Ce1 Sn6 Ir2 Ru2'
_cell_volume   236.93395253
_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
  Ce  Ce0  1  0.99367628  0.99367628  1.00000000  1.0
  Sn  Sn1  1  0.50636401  0.00636401  0.50000000  1.0
  Sn  Sn2  1  0.53046580  0.87334117  1.00000000  1.0
  Sn  Sn3  1  0.12621887  0.12621887  0.65823272  1.0
  Sn  Sn4  1  0.46798514  0.46798514  0.34176728  1.0
  Sn  Sn5  1  0.87334117  0.53046580  0.00000000  1.0
  Sn  Sn6  1  0.00636401  0.50636401  0.50000000  1.0
  Ir  Ir7  1  0.60566255  0.23564111  1.00000000  1.0
  Ir  Ir8  1  0.23564111  0.60566255  1.00000000  1.0
  Ru  Ru9  1  0.40589044  0.40589044  0.65749883  1.0
  Ru  Ru10  1  0.74839061  0.74839061  0.34250117  1.0

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