Tb4Nd(FeB3)2

高熵材料 HEA

MP-ID: mp-3293910 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Tb4Nd(FeB3)2

MP-ID

mp-3293910

Elements

Sites

Density

8.0685

g/cm³

Volume

196.85

Å³

Cell a

8.3627

Cell b

8.3627

Cell c

8.3627

α Angle

37.77

β Angle

37.77

γ Angle

37.77

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
19.31	4.5958	1.2	(1,0,0)
22.93	3.8784	35.5	(2,2,2)
24.38	3.6503	14.7	(2,1,1)
27.00	3.3029	10.5	(2,2,1)
27.00	3.3029	21.0	(2,1,2)
33.03	2.7117	31.1	(3,2,2)
33.03	2.7117	15.6	(2,2,3)
33.10	2.7067	50.0	(1,0,-1)
33.10	2.7067	100.0	(1,-1,0)
34.69	2.5856	2.2	(3,3,3)
35.12	2.5556	2.3	(2,1,0)
35.12	2.5556	1.2	(2,0,1)
36.35	2.4717	8.7	(3,3,2)
36.35	2.4717	17.4	(3,2,3)
40.65	2.2196	11.0	(3,2,1)
40.65	2.2196	44.1	(3,1,2)
40.65	2.2196	11.0	(2,1,3)
41.54	2.1742	1.3	(2,2,0)
41.54	2.1742	2.5	(2,0,2)
43.21	2.0935	9.1	(3,1,1)
46.85	1.9392	13.0	(4,4,4)
47.46	1.9157	5.6	(3,3,1)
47.46	1.9157	5.6	(1,3,3)
47.46	1.9157	5.6	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.45031

eV/atom

Energy/atom

-17.92944

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9294

eV/atom

Volume/atom

15.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4427

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007330

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

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

1.2851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4339

smaller = more stable mixing

VEC

5.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.306

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293910

Reference Citation

The crystal structure and related material properties of Tb4Nd(FeB3)2 were obtained from the Materials Project database (MP-ID: mp-3293910, 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_Tb4Nd(FeB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36267886
_cell_length_b   8.36267885
_cell_length_c   8.36267786
_cell_angle_alpha   37.76897114
_cell_angle_beta   37.76897544
_cell_angle_gamma   37.76896294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4Nd(FeB3)2
_chemical_formula_sum   'Tb4 Nd1 Fe2 B6'
_cell_volume   196.85176507
_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
  Tb  Tb0  1  0.58322890  0.58322890  0.58322890  1.0
  Tb  Tb1  1  0.41677110  0.41677110  0.41677110  1.0
  Tb  Tb2  1  0.74914172  0.74914172  0.74914172  1.0
  Tb  Tb3  1  0.25085828  0.25085828  0.25085828  1.0
  Nd  Nd4  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.88227870  0.88227870  0.88227870  1.0
  Fe  Fe6  1  0.11772130  0.11772130  0.11772130  1.0
  B  B7  1  0.50000000  0.83318695  0.16681305  1.0
  B  B8  1  0.16681305  0.50000000  0.83318695  1.0
  B  B9  1  0.83318695  0.16681305  0.50000000  1.0
  B  B10  1  0.50000000  0.16681305  0.83318695  1.0
  B  B11  1  0.83318695  0.50000000  0.16681305  1.0
  B  B12  1  0.16681305  0.83318695  0.50000000  1.0

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