NdFeCo3B

高熵材料 HEA

MP-ID: mp-1102704 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

NdFeCo3B

MP-ID

mp-1102704

Elements

Sites

Density

8.3193

g/cm³

Volume

154.77

Å³

Cell a

5.1089

Cell b

5.1191

Cell c

6.8289

α Angle

90.00

β Angle

90.00

γ Angle

119.93

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
20.02	4.4362	5.8	(0,1,0)
20.06	4.4274	11.6	(1,0,0)
26.10	3.4145	3.0	(0,0,2)
33.11	2.7058	44.0	(0,1,2)
33.13	2.7038	88.1	(1,0,2)
35.06	2.5595	30.6	(1,1,0)
35.13	2.5544	15.2	(2,-1,0)
37.53	2.3967	9.8	(1,1,1)
37.59	2.3925	4.9	(2,-1,1)
39.59	2.2763	14.6	(0,0,3)
40.68	2.2181	40.0	(0,2,0)
40.76	2.2137	39.7	(2,0,0)
40.76	2.2137	39.7	(2,-2,0)
42.87	2.1096	3.7	(0,2,1)
42.95	2.1058	3.7	(2,0,1)
42.95	2.1058	3.7	(2,-2,1)
44.22	2.0480	100.0	(1,1,2)
44.28	2.0454	49.8	(2,-1,2)
44.75	2.0253	3.0	(0,1,3)
44.77	2.0244	5.9	(1,0,3)
48.97	1.8601	1.3	(0,2,2)
49.04	1.8575	1.3	(2,0,2)
49.04	1.8575	1.3	(2,-2,2)
53.69	1.7072	19.8	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.22931

eV/atom

Energy/atom

-7.11561

eV/atom

Energy above Hull

0.0011

eV/atom

Uncorrected Energy

-7.1156

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

1.3367

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.6289

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.055750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.5957

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.671%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2914

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.100

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaezfae aaaezptk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102704

Reference Citation

The crystal structure and related material properties of NdFeCo3B were obtained from the Materials Project database (MP-ID: mp-1102704, 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_NdFeCo3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10887565
_cell_length_b   5.11907210
_cell_length_c   6.82892600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.93412814
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdFeCo3B
_chemical_formula_sum   'Nd2 Fe2 Co6 B2'
_cell_volume   154.77025752
_cell_formula_units_Z   2
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  0.99997900  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.99999100  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.33306600  0.66619900  0.00000000  1.0
  Fe  Fe3  1  0.66686800  0.33380100  0.00000000  1.0
  Co  Co4  1  0.49999600  0.00000000  0.28766800  1.0
  Co  Co5  1  0.49999200  0.50000400  0.28778700  1.0
  Co  Co6  1  0.99998800  0.49999600  0.28778700  1.0
  Co  Co7  1  0.49999600  0.00000000  0.71233200  1.0
  Co  Co8  1  0.49999200  0.50000400  0.71221300  1.0
  Co  Co9  1  0.99998800  0.49999600  0.71221300  1.0
  B  B10  1  0.33336400  0.66678300  0.50000000  1.0
  B  B11  1  0.66658000  0.33321700  0.50000000  1.0

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