Tb4In20Ni11

高熵材料 HEA 传统材料 TRA

MP-ID: mp-648006 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb4In20Ni11

MP-ID

mp-648006

Elements

Sites

Density

8.9484

g/cm³

Volume

663.91

Å³

Cell a

4.3136

Cell b

11.4668

Cell c

13.9858

α Angle

80.06

β Angle

81.13

γ Angle

79.16

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
14.17	6.2515	1.4	(0,1,2)
18.07	4.9095	1.1	(0,2,-1)
23.41	3.7997	3.2	(1,1,-1)
23.84	3.7330	2.6	(1,-1,0)
24.32	3.6594	1.3	(1,-1,1)
26.25	3.3944	4.9	(1,0,-2)
26.49	3.3652	1.7	(1,2,-1)
26.99	3.3031	1.9	(1,1,-2)
28.44	3.1387	2.0	(0,1,-4)
28.68	3.1124	3.1	(0,3,3)
29.34	3.0444	2.1	(1,-2,1)
29.47	3.0306	10.1	(1,-2,-1)
29.99	2.9796	15.3	(1,2,-2)
31.43	2.8460	1.5	(1,3,-1)
31.60	2.8312	36.7	(1,1,-3)
31.69	2.8236	1.9	(1,-2,-2)
31.83	2.8111	1.2	(0,4,1)
32.15	2.7845	9.0	(0,4,0)
32.56	2.7504	8.6	(0,1,5)
32.72	2.7372	2.6	(0,2,-4)
32.77	2.7333	1.3	(0,0,5)
32.89	2.7234	1.5	(0,4,2)
32.89	2.7229	4.6	(0,3,4)
33.31	2.6896	14.8	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.26768

eV/atom

Energy/atom

-4.19101

eV/atom

Energy above Hull

0.0164

eV/atom

Uncorrected Energy

-4.1910

eV/atom

Volume/atom

18.97

Å³

c/a Ratio

3.2423

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0111

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9314

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7440

J/mol·K

Ω Parameter

0.4777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.425%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2383

smaller = more stable mixing

VEC

5.886

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8478

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacpcwx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-648006

Reference Citation

The crystal structure and related material properties of Tb4In20Ni11 were obtained from the Materials Project database (MP-ID: mp-648006, 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_Tb4In20Ni11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31358020
_cell_length_b   11.46682216
_cell_length_c   13.98580245
_cell_angle_alpha   80.05718212
_cell_angle_beta   81.12885643
_cell_angle_gamma   79.15868421
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4In20Ni11
_chemical_formula_sum   'Tb4 In20 Ni11'
_cell_volume   663.90897581
_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  0.11913965  0.09214305  0.66957766  1.0
  Tb  Tb1  1  0.77122513  0.63327093  0.82427882  1.0
  Tb  Tb2  1  0.88086035  0.90785695  0.33042234  1.0
  Tb  Tb3  1  0.22877487  0.36672907  0.17572118  1.0
  In  In4  1  0.11532378  0.32052821  0.44882423  1.0
  In  In5  1  0.75362380  0.20282649  0.28992591  1.0
  In  In6  1  0.61227679  0.46676174  0.30868468  1.0
  In  In7  1  0.93765465  0.33592467  0.78876603  1.0
  In  In8  1  0.06234535  0.66407533  0.21123397  1.0
  In  In9  1  0.98948726  0.92515410  0.09587139  1.0
  In  In10  1  0.60202739  0.78634680  0.00959843  1.0
  In  In11  1  0.54065284  0.29691060  0.62178372  1.0
  In  In12  1  0.01051274  0.07484590  0.90412861  1.0
  In  In13  1  0.45934716  0.70308940  0.37821628  1.0
  In  In14  1  0.88467622  0.67947179  0.55117577  1.0
  In  In15  1  0.24637620  0.79717351  0.71007409  1.0
  In  In16  1  0.20257943  0.59693846  0.99790269  1.0
  In  In17  1  0.70332218  0.09561610  0.49773953  1.0
  In  In18  1  0.62784619  0.93941093  0.80489669  1.0
  In  In19  1  0.39797261  0.21365320  0.99040157  1.0
  In  In20  1  0.37215381  0.06058907  0.19510331  1.0
  In  In21  1  0.38772321  0.53323826  0.69131532  1.0
  In  In22  1  0.79742057  0.40306154  0.00209731  1.0
  In  In23  1  0.29667782  0.90438390  0.50226047  1.0
  Ni  Ni24  1  0.13702256  0.82888324  0.89707165  1.0
  Ni  Ni25  1  0.97845109  0.44577276  0.59732506  1.0
  Ni  Ni26  1  0.25547855  0.10835425  0.38068865  1.0
  Ni  Ni27  1  0.34730366  0.42641215  0.87898054  1.0
  Ni  Ni28  1  0.50740782  0.18201906  0.80316531  1.0
  Ni  Ni29  1  0.74452145  0.89164575  0.61931135  1.0
  Ni  Ni30  1  0.49259218  0.81798094  0.19683469  1.0
  Ni  Ni31  1  0.65269634  0.57358785  0.12101946  1.0
  Ni  Ni32  1  0.86297744  0.17111676  0.10292835  1.0
  Ni  Ni33  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni34  1  0.02154891  0.55422724  0.40267494  1.0

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