Nd6MgCd22Bi

高熵材料 HEA

MP-ID: mp-3295505 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Nd6MgCd22Bi

MP-ID

mp-3295505

Elements

Sites

Density

8.2844

g/cm³

Volume

715.94

Å³

Cell a

10.0415

Cell b

10.0415

Cell c

10.0415

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
10.79	8.1988	1.8	(1,0,0)
20.75	4.2817	4.1	(1,1,-1)
28.10	3.1754	10.7	(2,1,-1)
30.85	2.8987	6.4	(2,-1,-1)
32.77	2.7329	1.6	(0,3,0)
32.77	2.7329	29.3	(2,2,-1)
35.77	2.5104	100.0	(2,0,-2)
37.47	2.4004	1.8	(2,1,-2)
38.02	2.3668	8.7	(3,-1,0)
40.16	2.2453	5.3	(3,2,-1)
41.71	2.1656	9.7	(3,-1,-1)
42.21	2.1409	2.1	(4,2,0)
45.62	1.9885	1.9	(3,0,-2)
49.29	1.8488	4.5	(4,0,-1)
51.48	1.7751	10.1	(4,4,0)
53.19	1.7221	2.5	(4,3,-1)
54.86	1.6736	1.3	(3,-3,0)
54.86	1.6736	3.0	(3,3,-2)
56.09	1.6398	7.2	(5,0,0)
58.10	1.5877	3.5	(4,2,-2)
59.28	1.5587	3.1	(4,-1,-2)
61.23	1.5138	1.5	(5,0,-1)
62.38	1.4886	12.4	(4,3,-2)
64.27	1.4494	14.3	(4,-2,-2)

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Energy Properties

Formation Energy/atom

-0.36973

eV/atom

Energy/atom

-23.08604

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0860

eV/atom

Volume/atom

23.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3283

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.733

Element Family

4d-TM

Solute Fraction

0.267

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4523

J/mol·K

Ω Parameter

0.2450

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.513%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2376

smaller = more stable mixing

VEC

9.633

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295505

Reference Citation

The crystal structure and related material properties of Nd6MgCd22Bi were obtained from the Materials Project database (MP-ID: mp-3295505, 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_Nd6MgCd22Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04145634
_cell_length_b   10.04145696
_cell_length_c   10.04145666
_cell_angle_alpha   60.00000415
_cell_angle_beta   60.00000214
_cell_angle_gamma   60.00000344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd6MgCd22Bi
_chemical_formula_sum   'Nd6 Mg1 Cd22 Bi1'
_cell_volume   715.93762681
_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  0.77550085  0.77550085  0.22449915  1.0
  Nd  Nd1  1  0.22449915  0.77550085  0.22449915  1.0
  Nd  Nd2  1  0.77550085  0.22449915  0.22449915  1.0
  Nd  Nd3  1  0.22449915  0.22449915  0.77550085  1.0
  Nd  Nd4  1  0.77550085  0.22449915  0.77550085  1.0
  Nd  Nd5  1  0.22449915  0.77550085  0.77550085  1.0
  Mg  Mg6  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd7  1  0.83753319  0.83753319  0.48740044  1.0
  Cd  Cd8  1  0.83753319  0.48740044  0.83753319  1.0
  Cd  Cd9  1  0.48740044  0.83753319  0.83753319  1.0
  Cd  Cd10  1  0.83753319  0.83753319  0.83753319  1.0
  Cd  Cd11  1  0.16246681  0.16246681  0.51259956  1.0
  Cd  Cd12  1  0.16246681  0.51259956  0.16246681  1.0
  Cd  Cd13  1  0.51259956  0.16246681  0.16246681  1.0
  Cd  Cd14  1  0.16246681  0.16246681  0.16246681  1.0
  Cd  Cd15  1  0.62480568  0.62480568  0.12558495  1.0
  Cd  Cd16  1  0.62480568  0.12558495  0.62480568  1.0
  Cd  Cd17  1  0.12558495  0.62480568  0.62480568  1.0
  Cd  Cd18  1  0.62480568  0.62480568  0.62480568  1.0
  Cd  Cd19  1  0.37519432  0.37519432  0.87441505  1.0
  Cd  Cd20  1  0.37519432  0.87441505  0.37519432  1.0
  Cd  Cd21  1  0.87441505  0.37519432  0.37519432  1.0
  Cd  Cd22  1  0.37519432  0.37519432  0.37519432  1.0
  Cd  Cd23  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd24  1  0.50000000  0.00000000  0.50000000  1.0
  Cd  Cd25  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd26  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd27  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd28  1  0.50000000  0.00000000  0.00000000  1.0
  Bi  Bi29  1  0.00000000  0.00000000  0.00000000  1.0

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