Nd5(FeB3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-8793 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Nd5(FeB3)2

MP-ID

mp-8793

Elements

Sites

Density

7.0030

g/cm³

Volume

212.88

Å³

Cell a

8.8392

Cell b

8.8392

Cell c

8.8392

α Angle

35.95

β Angle

35.95

γ Angle

35.95

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
21.52	4.1295	33.9	(2,2,2)
23.68	3.7566	10.1	(2,1,1)
23.68	3.7566	5.1	(1,2,1)
26.06	3.4195	11.6	(2,2,1)
26.06	3.4195	23.2	(2,1,2)
31.58	2.8328	36.9	(3,2,2)
31.58	2.8328	18.5	(2,3,2)
32.52	2.7530	2.9	(3,3,3)
32.83	2.7278	100.0	(1,0,-1)
32.83	2.7278	50.0	(1,-1,0)
34.63	2.5902	20.7	(3,3,2)
34.63	2.5902	10.3	(2,3,3)
34.63	2.5901	2.8	(2,1,0)
39.60	2.2760	40.8	(3,2,1)
39.60	2.2760	20.4	(1,3,2)
40.89	2.2072	1.3	(2,2,0)
40.89	2.2072	2.5	(2,0,2)
42.39	2.1324	3.2	(3,1,1)
42.39	2.1324	6.4	(1,3,1)
43.85	2.0648	14.5	(4,4,4)
44.56	2.0332	1.3	(4,4,3)
46.20	1.9649	6.4	(3,3,1)
46.20	1.9649	6.4	(3,1,3)
46.20	1.9649	6.4	(1,3,3)

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Energy Properties

Formation Energy/atom

-0.38599

eV/atom

Energy/atom

-6.60577

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2751

eV/atom

Volume/atom

16.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1864

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.010270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0123

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4165

J/mol·K

Ω Parameter

0.5040

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.003%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4184

smaller = more stable mixing

VEC

3.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.087

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9215

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmyvo aaadsoof aaaekndp aaaetxys aaafinah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8793

Reference Citation

The crystal structure and related material properties of Nd5(FeB3)2 were obtained from the Materials Project database (MP-ID: mp-8793, 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_Nd5(FeB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83922358
_cell_length_b   8.83922192
_cell_length_c   8.83922236
_cell_angle_alpha   35.94923526
_cell_angle_beta   35.94923288
_cell_angle_gamma   35.94922776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5(FeB3)2
_chemical_formula_sum   'Nd5 Fe2 B6'
_cell_volume   212.87549654
_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  0.58288607  0.58288607  0.58288607  1.0
  Nd  Nd1  1  0.41711393  0.41711393  0.41711393  1.0
  Nd  Nd2  1  0.74941921  0.74941921  0.74941921  1.0
  Nd  Nd3  1  0.25058079  0.25058079  0.25058079  1.0
  Nd  Nd4  1  0.00000000  -0.00000000  -0.00000000  1.0
  Fe  Fe5  1  0.87948447  0.87948447  0.87948447  1.0
  Fe  Fe6  1  0.12051553  0.12051553  0.12051553  1.0
  B  B7  1  0.50000000  0.83498266  0.16501734  1.0
  B  B8  1  0.16501734  0.50000000  0.83498266  1.0
  B  B9  1  0.83498266  0.16501734  0.50000000  1.0
  B  B10  1  0.50000000  0.16501734  0.83498266  1.0
  B  B11  1  0.83498266  0.50000000  0.16501734  1.0
  B  B12  1  0.16501734  0.83498266  0.50000000  1.0

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