Nd10AgBi6P

高熵材料 HEA

MP-ID: mp-3295937 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Nd10AgBi6P

MP-ID

mp-3295937

Elements

Sites

Density

8.7679

g/cm³

Volume

536.94

Å³

Cell a

9.6163

Cell b

9.6163

Cell c

6.7048

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.62	8.3279	1.7	(1,0,-1,0)
18.45	4.8081	1.4	(2,-1,-1,0)
22.76	3.9073	11.9	(2,-1,-1,1)
26.59	3.3524	20.5	(0,0,0,2)
28.35	3.1477	11.3	(3,-1,-2,0)
28.71	3.1099	2.1	(1,0,-1,2)
31.40	2.8493	80.0	(3,-1,-2,1)
31.40	2.8493	16.0	(3,-2,-1,1)
32.25	2.7760	73.7	(3,0,-3,0)
32.56	2.7500	100.0	(2,-1,-1,2)
34.34	2.6113	5.6	(2,0,-2,2)
39.00	2.3098	2.7	(4,-1,-3,0)
39.83	2.2630	8.9	(4,-2,-2,1)
41.34	2.1838	25.7	(4,-1,-3,1)
42.27	2.1381	4.3	(3,0,-3,2)
43.47	2.0820	1.0	(4,0,-4,0)
44.72	2.0267	2.4	(2,-1,-1,3)
46.48	1.9537	23.6	(4,-2,-2,2)
49.61	1.8374	11.9	(5,-2,-3,1)
50.05	1.8223	16.9	(3,-1,-2,3)
50.05	1.8223	8.5	(3,-2,-1,3)
50.20	1.8173	1.5	(4,1,-5,0)
50.20	1.8173	3.0	(5,-1,-4,0)
51.68	1.7687	2.8	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-1.03560

eV/atom

Energy/atom

-38.56625

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.5663

eV/atom

Volume/atom

29.83

Å³

c/a Ratio

0.6972

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8280

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005270

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

0.056

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.2090

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.688%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4445

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.861

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295937

Reference Citation

The crystal structure and related material properties of Nd10AgBi6P were obtained from the Materials Project database (MP-ID: mp-3295937, 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_Nd10AgBi6P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61626061
_cell_length_b   9.61626067
_cell_length_c   6.70479590
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10AgBi6P
_chemical_formula_sum   'Nd10 Ag1 Bi6 P1'
_cell_volume   536.94358943
_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  0.66666700  0.33333300  0.00000000  1.0
  Nd  Nd1  1  0.33333300  0.66666700  0.00000000  1.0
  Nd  Nd2  1  0.33333300  0.66666700  0.50000000  1.0
  Nd  Nd3  1  0.66666700  0.33333300  0.50000000  1.0
  Nd  Nd4  1  0.74489618  0.74489618  0.76360940  1.0
  Nd  Nd5  1  0.25510382  0.00000000  0.76360940  1.0
  Nd  Nd6  1  0.00000000  0.25510382  0.76360940  1.0
  Nd  Nd7  1  0.25510382  0.25510382  0.23639060  1.0
  Nd  Nd8  1  0.74489618  1.00000000  0.23639060  1.0
  Nd  Nd9  1  1.00000000  0.74489618  0.23639060  1.0
  Ag  Ag10  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi11  1  0.38756621  0.38756621  0.74651808  1.0
  Bi  Bi12  1  0.61243379  1.00000000  0.74651808  1.0
  Bi  Bi13  1  1.00000000  0.61243379  0.74651808  1.0
  Bi  Bi14  1  0.61243379  0.61243379  0.25348192  1.0
  Bi  Bi15  1  0.38756621  0.00000000  0.25348192  1.0
  Bi  Bi16  1  0.00000000  0.38756621  0.25348192  1.0
  P  P17  1  0.00000000  0.00000000  0.00000000  1.0

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