Tb4MnNiC8

High-Entropy Materials HEA

MP-ID: mp-3249047 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

Tb4MnNiC8

MP-ID

mp-3249047

Elements

Sites

Density

7.6482

g/cm³

Volume

183.55

Å³

Cell a

6.6212

Cell b

6.6212

Cell c

6.6212

α Angle

134.94

β Angle

111.33

γ Angle

85.98

Space Group

I222

Point Group

222

Crystal System

Orthorhombic

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
14.98	5.9148	7.2	(0,1,-1)
23.83	3.7344	7.1	(1,-1,1)
28.13	3.1719	100.0	(2,0,-1)
30.15	2.9637	21.6	(1,2,-2)
30.15	2.9637	21.6	(2,1,-1)
30.22	2.9574	6.5	(0,2,-2)
31.14	2.8724	56.7	(1,-2,1)
31.14	2.8724	18.9	(1,0,1)
35.38	2.5371	24.4	(1,-1,-1)
37.13	2.4216	15.1	(2,2,-2)
37.29	2.4113	30.2	(1,-2,2)
38.61	2.3317	23.7	(1,0,-2)
40.12	2.2474	6.4	(0,2,0)
41.01	2.2008	5.5	(0,3,-2)
41.01	2.2008	5.5	(1,2,-3)
43.10	2.0986	7.2	(2,-2,0)
43.10	2.0986	7.2	(0,0,2)
43.13	2.0975	3.1	(1,3,-2)
43.13	2.0975	9.2	(3,1,-2)
44.60	2.0318	10.7	(1,3,-3)
46.04	1.9716	15.5	(0,3,-3)
47.15	1.9274	4.0	(0,3,-1)
47.15	1.9274	1.3	(2,1,-3)
48.55	1.8752	1.8	(2,3,-3)

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Energy Properties

Formation Energy/atom

-0.41161

eV/atom

Energy/atom

-16.92223

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9222

eV/atom

Volume/atom

13.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.7010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.535%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6473

smaller = more stable mixing

VEC

6.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.857

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249047

Reference Citation

The crystal structure and related material properties of Tb4MnNiC8 were obtained from the Materials Project database (MP-ID: mp-3249047, 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_Tb4MnNiC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62116496
_cell_length_b   6.62116540
_cell_length_c   6.62116447
_cell_angle_alpha   134.93824199
_cell_angle_beta   111.33212545
_cell_angle_gamma   85.97925603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4MnNiC8
_chemical_formula_sum   'Tb4 Mn1 Ni1 C8'
_cell_volume   183.55200376
_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  0.51561265  0.35616151  0.16030165  1.0
  Tb  Tb1  1  0.48438735  0.64468900  0.84054886  1.0
  Tb  Tb2  1  0.19585986  0.85531100  0.33969835  1.0
  Tb  Tb3  1  0.80414014  0.14383849  0.65945114  1.0
  Mn  Mn4  1  0.00000000  0.75000000  0.75000000  1.0
  Ni  Ni5  1  0.00000000  0.25000000  0.25000000  1.0
  C  C6  1  0.24985953  0.05067772  0.13972163  1.0
  C  C7  1  0.75014047  0.88986110  0.80081719  1.0
  C  C8  1  0.91095609  0.61013890  0.36027837  1.0
  C  C9  1  0.08904391  0.44932228  0.69918281  1.0
  C  C10  1  0.46634943  0.13262960  0.34357984  1.0
  C  C11  1  0.53365057  0.87723141  0.66628117  1.0
  C  C12  1  0.78904976  0.62276859  0.15642016  1.0
  C  C13  1  0.21095024  0.36737040  0.83371883  1.0

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