Ca5Dy5(Sn3Cl)2

高熵材料 HEA

MP-ID: mp-3294040 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ca5Dy5(Sn3Cl)2

MP-ID

mp-3294040

Elements

Sites

Density

6.0626

g/cm³

Volume

491.94

Å³

Cell a

9.0919

Cell b

9.0703

Cell c

6.8937

α Angle

90.00

β Angle

90.00

γ Angle

120.08

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
11.25	7.8676	42.9	(1,-1,0)
11.25	7.8675	42.9	(1,0,0)
11.27	7.8489	13.4	(0,1,0)
12.84	6.8937	3.6	(0,0,1)
17.10	5.1849	4.6	(1,-1,1)
17.10	5.1849	4.6	(1,0,1)
17.12	5.1795	4.9	(0,1,1)
19.53	4.5459	4.4	(2,-1,0)
19.57	4.5351	12.2	(1,-2,0)
19.57	4.5351	12.2	(1,1,0)
22.66	3.9244	2.3	(0,2,0)
23.44	3.7951	17.2	(2,-1,1)
23.48	3.7888	7.5	(1,-2,1)
23.48	3.7888	7.5	(1,1,1)
25.85	3.4468	9.0	(0,0,2)
26.08	3.4166	1.3	(2,-2,1)
26.08	3.4166	1.3	(2,0,1)
26.13	3.4105	1.1	(0,2,1)
28.27	3.1571	8.5	(1,-1,2)
28.28	3.1559	8.7	(0,1,2)
30.03	2.9757	6.1	(3,-2,0)
30.03	2.9757	6.2	(3,-1,0)
30.08	2.9706	8.9	(2,-3,0)
30.08	2.9706	8.9	(2,1,0)

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Energy Properties

Formation Energy/atom

-1.13542

eV/atom

Energy/atom

-20.90666

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9067

eV/atom

Volume/atom

27.33

Å³

c/a Ratio

0.7582

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

0.7784

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6733

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.608

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294040

Reference Citation

The crystal structure and related material properties of Ca5Dy5(Sn3Cl)2 were obtained from the Materials Project database (MP-ID: mp-3294040, 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_Ca5Dy5(Sn3Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09188074
_cell_length_b   9.07029782
_cell_length_c   6.89366921
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.07884472
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Dy5(Sn3Cl)2
_chemical_formula_sum   'Ca5 Dy5 Sn6 Cl2'
_cell_volume   491.93843719
_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  0.74697661  0.74793761  0.25000000  1.0
  Ca  Ca1  1  0.99904350  0.25206306  0.25000000  1.0
  Ca  Ca2  1  0.00090269  0.74556783  0.75000000  1.0
  Ca  Ca3  1  0.25534122  0.25443082  0.75000000  1.0
  Ca  Ca4  1  0.25361833  0.00000179  0.25000000  1.0
  Dy  Dy5  1  0.66680425  0.33421044  0.00142845  1.0
  Dy  Dy6  1  0.33260171  0.66578869  0.49857310  1.0
  Dy  Dy7  1  0.66680425  0.33421044  0.49857155  1.0
  Dy  Dy8  1  0.33260171  0.66578869  0.00142690  1.0
  Dy  Dy9  1  0.74396924  0.99999488  0.75000000  1.0
  Sn  Sn10  1  0.60149443  0.60600487  0.75000000  1.0
  Sn  Sn11  1  0.99974875  0.59857590  0.25000000  1.0
  Sn  Sn12  1  0.60076773  0.99999837  0.25000000  1.0
  Sn  Sn13  1  0.40483943  0.00000370  0.75000000  1.0
  Sn  Sn14  1  0.99549106  0.39399524  0.75000000  1.0
  Sn  Sn15  1  0.40118016  0.40142742  0.25000000  1.0
  Cl  Cl16  1  0.99890746  0.00000013  0.50350479  1.0
  Cl  Cl17  1  0.99890746  0.00000013  0.99649521  1.0

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