Nd(MnSn)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-643614 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Nd(MnSn)6

MP-ID

mp-643614

Elements

Sites

Density

8.3179

g/cm³

Volume

710.37

Å³

Cell a

5.5027

Cell b

9.0527

Cell c

15.2142

α Angle

107.33

β Angle

100.43

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
19.61	4.5264	16.3	(0,2,-1)
27.18	3.2812	2.6	(1,-2,2)
27.18	3.2812	2.6	(1,2,-3)
27.18	3.2809	2.6	(1,-2,-1)
27.18	3.2804	2.7	(1,2,0)
27.20	3.2785	2.7	(0,2,-4)
27.21	3.2774	2.7	(0,2,2)
29.77	3.0009	13.0	(0,3,-2)
29.77	3.0007	13.1	(0,3,-1)
31.09	2.8764	3.0	(0,3,-3)
31.10	2.8759	3.1	(0,3,0)
32.54	2.7514	100.0	(2,0,-1)
32.61	2.7463	98.3	(1,0,-5)
32.61	2.7460	98.3	(1,0,4)
33.59	2.6677	10.2	(0,3,-4)
33.60	2.6670	10.0	(0,3,1)
33.88	2.6459	2.6	(1,-3,1)
33.88	2.6458	2.6	(1,3,-2)
34.47	2.6016	10.1	(1,-3,2)
34.47	2.6015	10.0	(1,3,-3)
34.48	2.6014	9.9	(1,-3,0)
34.48	2.6012	10.0	(1,3,-1)
36.21	2.4808	9.2	(1,-3,3)
36.21	2.4808	9.3	(1,3,-4)

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Energy Properties

Formation Energy/atom

-0.12612

eV/atom

Energy/atom

-6.57209

eV/atom

Energy above Hull

0.0279

eV/atom

Uncorrected Energy

-6.5721

eV/atom

Volume/atom

18.21

Å³

c/a Ratio

2.7649

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.9036

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.054770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

25.9710

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.806%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2562

smaller = more stable mixing

VEC

5.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.302

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaednez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643614

Reference Citation

The crystal structure and related material properties of Nd(MnSn)6 were obtained from the Materials Project database (MP-ID: mp-643614, 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_Nd(MnSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50269722
_cell_length_b   9.05269611
_cell_length_c   15.21419216
_cell_angle_alpha   107.32612328
_cell_angle_beta   100.42569306
_cell_angle_gamma   90.00443364
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(MnSn)6
_chemical_formula_sum   'Nd3 Mn18 Sn18'
_cell_volume   710.37346298
_cell_formula_units_Z   3
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  0.32974500  0.82996100  0.66118100  1.0
  Nd  Nd1  1  0.66860000  0.16880900  0.33904300  1.0
  Nd  Nd2  1  0.99968400  0.99897000  0.00079100  1.0
  Mn  Mn3  1  0.16758200  0.41455200  0.33430100  1.0
  Mn  Mn4  1  0.33234600  0.83481700  0.16761800  1.0
  Mn  Mn5  1  0.66828400  0.66788900  0.83371500  1.0
  Mn  Mn6  1  0.50049300  0.75258000  0.00049200  1.0
  Mn  Mn7  1  0.16423100  0.16460300  0.83252100  1.0
  Mn  Mn8  1  0.83501100  0.33121400  0.16784600  1.0
  Mn  Mn9  1  0.82962900  0.07971100  0.66606500  1.0
  Mn  Mn10  1  0.16487800  0.66778200  0.83318400  1.0
  Mn  Mn11  1  0.49873700  0.99795700  0.50025000  1.0
  Mn  Mn12  1  0.50096000  0.24622300  0.00044400  1.0
  Mn  Mn13  1  0.99900200  0.99774700  0.50049800  1.0
  Mn  Mn14  1  0.00005700  0.49826100  0.49990000  1.0
  Mn  Mn15  1  0.83485500  0.83507800  0.16744100  1.0
  Mn  Mn16  1  0.83287500  0.58372200  0.66636100  1.0
  Mn  Mn17  1  0.33257700  0.33133600  0.16789600  1.0
  Mn  Mn18  1  0.16656200  0.91789800  0.33409400  1.0
  Mn  Mn19  1  0.66615600  0.16414000  0.83254300  1.0
  Mn  Mn20  1  0.49973200  0.49816200  0.50024600  1.0
  Sn  Sn21  1  0.00122400  0.33386300  0.00065300  1.0
  Sn  Sn22  1  0.88672000  0.88690800  0.77558700  1.0
  Sn  Sn23  1  0.11229700  0.11224900  0.22524300  1.0
  Sn  Sn24  1  0.22456400  0.22362200  0.45056700  1.0
  Sn  Sn25  1  0.44403100  0.44436500  0.88977300  1.0
  Sn  Sn26  1  0.10985100  0.60928700  0.21984900  1.0
  Sn  Sn27  1  0.78048400  0.27937800  0.56272200  1.0
  Sn  Sn28  1  0.88839300  0.38931900  0.78033500  1.0
  Sn  Sn29  1  0.21862600  0.71745000  0.43773200  1.0
  Sn  Sn30  1  0.33442000  0.49792500  0.66844700  1.0
  Sn  Sn31  1  0.55680700  0.05631200  0.11388700  1.0
  Sn  Sn32  1  0.66606000  0.50100700  0.33239200  1.0
  Sn  Sn33  1  0.44198700  0.94264500  0.88639900  1.0
  Sn  Sn34  1  0.33118700  0.16950200  0.66756100  1.0
  Sn  Sn35  1  0.77421200  0.77313000  0.55045100  1.0
  Sn  Sn36  1  0.66616700  0.82974000  0.33253500  1.0
  Sn  Sn37  1  0.55619700  0.55455300  0.11158700  1.0
  Sn  Sn38  1  0.00003500  0.66338100  0.00021600  1.0

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