Tb(Zn2Ni)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293871 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tb(Zn2Ni)4

MP-ID

mp-3293871

Elements

Sites

Density

8.5087

g/cm³

Volume

178.95

Å³

Cell a

6.4888

Cell b

6.4888

Cell c

6.4888

α Angle

98.49

β Angle

98.49

γ Angle

134.81

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.79	5.9906	5.6	(0,0,1)
20.67	4.2974	6.9	(1,0,0)
29.61	3.0168	30.7	(1,0,1)
29.61	3.0168	4.4	(2,-1,-1)
33.45	2.6791	21.8	(1,-1,2)
36.02	2.4933	32.4	(1,1,-1)
36.57	2.4573	19.1	(2,-1,1)
36.57	2.4573	57.3	(1,-2,-1)
42.05	2.1487	100.0	(2,0,0)
42.53	2.1256	73.4	(1,0,2)
42.53	2.1256	73.4	(3,-2,0)
42.69	2.1180	93.5	(2,-2,2)
45.42	1.9969	13.8	(0,0,3)
47.44	1.9163	61.4	(1,1,1)
47.88	1.8998	12.2	(2,-1,2)
48.03	1.8944	9.8	(1,-1,3)
48.03	1.8944	9.8	(3,-3,1)
49.97	1.8252	12.3	(2,0,1)
49.97	1.8252	1.8	(3,-1,-2)
55.29	1.6615	5.4	(2,-2,3)
57.06	1.6142	4.6	(3,-1,1)
57.06	1.6142	1.5	(3,-1,-3)
57.44	1.6043	7.6	(1,0,3)
59.29	1.5586	12.2	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.30080

eV/atom

Energy/atom

-11.87297

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8730

eV/atom

Volume/atom

13.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.615

Element Family

3d-TM

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

1.1346

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2065

smaller = more stable mixing

VEC

11.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.817

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293871

Reference Citation

The crystal structure and related material properties of Tb(Zn2Ni)4 were obtained from the Materials Project database (MP-ID: mp-3293871, 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_Tb(Zn2Ni)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48876526
_cell_length_b   6.48876524
_cell_length_c   6.48876580
_cell_angle_alpha   98.49028674
_cell_angle_beta   98.49028259
_cell_angle_gamma   134.80664595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(Zn2Ni)4
_chemical_formula_sum   'Tb1 Zn8 Ni4'
_cell_volume   178.95465291
_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  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.00000000  0.34287770  0.34287770  1.0
  Zn  Zn2  1  1.00000000  0.65712230  0.65712230  1.0
  Zn  Zn3  1  0.65712230  1.00000000  0.65712230  1.0
  Zn  Zn4  1  0.34287770  0.00000000  0.34287770  1.0
  Zn  Zn5  1  0.50000000  0.27679085  0.77679085  1.0
  Zn  Zn6  1  0.50000000  0.72320915  0.22320915  1.0
  Zn  Zn7  1  0.72320915  0.50000000  0.22320915  1.0
  Zn  Zn8  1  0.27679085  0.50000000  0.77679085  1.0
  Ni  Ni9  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni10  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni11  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni12  1  0.00000000  0.50000000  0.00000000  1.0

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