Nd10Sn5BiN2

高熵材料 HEA

MP-ID: mp-3294049 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd10Sn5BiN2

MP-ID

mp-3294049

Elements

Sites

Density

7.5820

g/cm³

Volume

497.80

Å³

Cell a

9.2540

Cell b

9.2540

Cell c

6.7144

α Angle

90.00

β Angle

90.00

γ Angle

120.03

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
11.04	8.0155	1.2	(1,-1,0,0)
11.04	8.0117	2.0	(1,0,-1,0)
17.23	5.1471	1.3	(1,-1,0,1)
17.23	5.1461	2.2	(1,0,-1,1)
19.18	4.6270	1.7	(2,-1,-1,0)
19.19	4.6248	3.3	(1,1,-2,0)
23.35	3.8100	3.7	(2,-1,-1,1)
23.36	3.8087	2.2	(1,1,-2,1)
25.90	3.4401	1.4	(2,0,-2,1)
26.55	3.3572	39.3	(0,0,0,2)
28.83	3.0966	21.2	(1,-1,0,2)
28.83	3.0963	22.7	(1,0,-1,2)
29.49	3.0294	33.0	(3,-2,-1,0)
29.49	3.0287	21.4	(3,-1,-2,0)
29.50	3.0277	22.8	(2,1,-3,0)
32.42	2.7613	67.2	(3,-2,-1,1)
32.43	2.7609	89.0	(3,-1,-2,1)
32.44	2.7601	88.1	(2,1,-3,1)
32.96	2.7173	100.0	(2,-1,-1,2)
32.97	2.7168	41.3	(1,1,-2,2)
33.54	2.6718	19.3	(3,-3,0,0)
33.56	2.6706	32.7	(3,0,-3,0)
34.86	2.5736	7.9	(2,-2,0,2)
34.87	2.5731	16.0	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-1.08636

eV/atom

Energy/atom

-28.56807

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5681

eV/atom

Volume/atom

27.66

Å³

c/a Ratio

0.7256

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0455

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

0.1486

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.110%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6269

smaller = more stable mixing

VEC

3.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.624

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294049

Reference Citation

The crystal structure and related material properties of Nd10Sn5BiN2 were obtained from the Materials Project database (MP-ID: mp-3294049, 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_Nd10Sn5BiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25402182
_cell_length_b   9.25402124
_cell_length_c   6.71437007
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.03164410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10Sn5BiN2
_chemical_formula_sum   'Nd10 Sn5 Bi1 N2'
_cell_volume   497.80396001
_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  0.67029569  0.33225920  0.00236985  1.0
  Nd  Nd1  1  0.33225920  0.67029569  0.00236985  1.0
  Nd  Nd2  1  0.33225920  0.67029569  0.49763015  1.0
  Nd  Nd3  1  0.67029569  0.33225920  0.49763015  1.0
  Nd  Nd4  1  0.78612857  0.78612857  0.75000000  1.0
  Nd  Nd5  1  0.21349888  0.99616564  0.75000000  1.0
  Nd  Nd6  1  0.99616564  0.21349888  0.75000000  1.0
  Nd  Nd7  1  0.21296581  0.21296581  0.25000000  1.0
  Nd  Nd8  1  0.78430684  0.99934944  0.25000000  1.0
  Nd  Nd9  1  0.99934944  0.78430684  0.25000000  1.0
  Sn  Sn10  1  0.59754057  0.99974474  0.75000000  1.0
  Sn  Sn11  1  0.99974474  0.59754057  0.75000000  1.0
  Sn  Sn12  1  0.59802902  0.59802902  0.25000000  1.0
  Sn  Sn13  1  0.40210770  0.00115384  0.25000000  1.0
  Sn  Sn14  1  0.00115384  0.40210770  0.25000000  1.0
  Bi  Bi15  1  0.40172519  0.40172519  0.75000000  1.0
  N  N16  1  0.00108648  0.00108648  0.99886105  1.0
  N  N17  1  0.00108648  0.00108648  0.50113895  1.0

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