Nd5SmCd23Sn

高熵材料 HEA

MP-ID: mp-3293020 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

Nd5SmCd23Sn

MP-ID

mp-3293020

Elements

Sites

Density

8.3204

g/cm³

Volume

713.63

Å³

Cell a

10.0216

Cell b

10.0352

Cell c

10.0352

α Angle

59.91

β Angle

60.05

γ Angle

60.05

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
17.68	5.0176	1.0	(1,0,-1)
28.10	3.1760	5.5	(1,-1,-2)
28.14	3.1708	5.6	(2,1,-1)
28.16	3.1691	5.6	(3,2,1)
30.85	2.8982	1.3	(2,-1,-1)
30.85	2.8982	1.3	(0,1,3)
30.90	2.8943	3.9	(3,1,0)
30.90	2.8943	1.3	(3,2,3)
32.75	2.7344	5.7	(1,-2,-2)
32.81	2.7300	10.5	(3,0,0)
32.83	2.7278	7.0	(3,2,0)
32.83	2.7278	4.2	(2,-1,2)
35.79	2.5088	100.0	(2,0,-2)
35.84	2.5054	50.0	(4,2,2)
37.47	2.4003	1.3	(2,-1,-2)
37.52	2.3973	1.6	(3,1,-1)
37.54	2.3958	1.5	(4,2,1)
37.99	2.3685	4.1	(0,3,3)
38.10	2.3621	7.7	(3,3,0)
40.14	2.2464	1.7	(1,-2,-3)
40.23	2.2415	1.8	(3,2,-1)
40.24	2.2409	1.7	(4,3,1)
41.73	2.1647	1.3	(3,-1,-1)
41.77	2.1625	2.0	(4,0,1)

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Energy Properties

Formation Energy/atom

-0.34924

eV/atom

Energy/atom

-22.48203

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4820

eV/atom

Volume/atom

23.79

Å³

c/a Ratio

1.0014

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

Cd · 0.767

Element Family

4d-TM

Solute Fraction

0.233

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7291

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0616

J/mol·K

Ω Parameter

0.2907

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2277

smaller = more stable mixing

VEC

10.033

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.294

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5259

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293020

Reference Citation

The crystal structure and related material properties of Nd5SmCd23Sn were obtained from the Materials Project database (MP-ID: mp-3293020, 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_Nd5SmCd23Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02155349
_cell_length_b   10.03521535
_cell_length_c   10.03521491
_cell_angle_alpha   59.90995263
_cell_angle_beta   60.04502605
_cell_angle_gamma   60.04502404
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5SmCd23Sn
_chemical_formula_sum   'Nd5 Sm1 Cd23 Sn1'
_cell_volume   713.62790924
_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
  Nd  Nd0  1  0.77398823  0.77434124  0.22601177  1.0
  Nd  Nd1  1  0.22565876  0.77434124  0.22601177  1.0
  Nd  Nd2  1  0.77575277  0.22424723  0.22424723  1.0
  Nd  Nd3  1  0.22565876  0.22601177  0.77434124  1.0
  Nd  Nd4  1  0.77398823  0.22601177  0.77434124  1.0
  Sm  Sm5  1  0.22523854  0.77476146  0.77476146  1.0
  Cd  Cd6  1  0.84376686  0.84259813  0.46986915  1.0
  Cd  Cd7  1  0.84376686  0.46986915  0.84259813  1.0
  Cd  Cd8  1  0.46553412  0.84449699  0.84449699  1.0
  Cd  Cd9  1  0.84547190  0.84449699  0.84449699  1.0
  Cd  Cd10  1  0.15550301  0.15452810  0.53446588  1.0
  Cd  Cd11  1  0.15550301  0.53446588  0.15452810  1.0
  Cd  Cd12  1  0.53013085  0.15623314  0.15623314  1.0
  Cd  Cd13  1  0.15740187  0.15623314  0.15623314  1.0
  Cd  Cd14  1  0.62738599  0.62685929  0.11836873  1.0
  Cd  Cd15  1  0.62738599  0.11836873  0.62685929  1.0
  Cd  Cd16  1  0.12019950  0.62765568  0.62765568  1.0
  Cd  Cd17  1  0.62448914  0.62765568  0.62765568  1.0
  Cd  Cd18  1  0.37234432  0.37551086  0.87980050  1.0
  Cd  Cd19  1  0.37234432  0.87980050  0.37551086  1.0
  Cd  Cd20  1  0.88163127  0.37261401  0.37261401  1.0
  Cd  Cd21  1  0.37314071  0.37261401  0.37261401  1.0
  Cd  Cd22  1  0.00026935  0.99973065  0.50017397  1.0
  Cd  Cd23  1  0.49982603  0.99973065  0.50017397  1.0
  Cd  Cd24  1  0.00050236  0.49949764  0.49949764  1.0
  Cd  Cd25  1  0.49982603  0.50017397  0.99973065  1.0
  Cd  Cd26  1  0.00026935  0.50017397  0.99973065  1.0
  Cd  Cd27  1  0.50050236  0.99949764  0.99949764  1.0
  Cd  Cd28  1  0.50096937  0.49903063  0.49903063  1.0
  Sn  Sn29  1  0.00154915  0.99845085  0.99845085  1.0

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