Tb4Al18Ni5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294504 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tb4Al18Ni5

MP-ID

mp-3294504

Elements

Sites

Density

5.2926

g/cm³

Volume

443.90

Å³

Cell a

4.0403

Cell b

8.0115

Cell c

14.3253

α Angle

90.06

β Angle

98.10

γ Angle

75.38

Space Group

Point Group

Crystal System

Monoclinic

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
6.24	14.1731	2.1	(0,0,1)
11.42	7.7469	13.5	(0,1,0)
12.82	6.9031	7.9	(0,1,1)
13.22	6.6970	2.3	(0,1,-1)
16.65	5.3252	61.3	(0,1,2)
17.26	5.1375	76.8	(0,1,-2)
18.78	4.7244	1.5	(0,0,3)
21.68	4.0997	25.9	(0,1,3)
22.39	3.9704	6.6	(0,1,-3)
22.93	3.8780	14.5	(1,1,0)
22.94	3.8773	14.2	(1,0,-1)
22.96	3.8734	39.3	(0,2,0)
22.99	3.8684	40.6	(1,1,-1)
22.99	3.8679	40.6	(1,0,0)
23.59	3.7711	4.1	(0,2,1)
24.03	3.7027	1.7	(0,2,-1)
24.72	3.6011	10.6	(1,1,-2)
24.72	3.6009	10.4	(1,0,1)
25.13	3.5433	57.2	(0,0,4)
25.81	3.4516	21.1	(0,2,2)
26.62	3.3485	18.4	(0,2,-2)
27.30	3.2670	4.9	(0,1,4)
27.59	3.2326	15.1	(1,1,2)
27.60	3.2319	14.9	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.59453

eV/atom

Energy/atom

-11.92757

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9276

eV/atom

Volume/atom

16.44

Å³

c/a Ratio

3.5456

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Al · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8655

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1958

J/mol·K

Ω Parameter

0.7840

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.215%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2341

smaller = more stable mixing

VEC

5.185

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7878

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.756

Family

Al-based Alloy

Matrix Element

Al · 0.667

Related Tasks

Related computation task IDs (1)

aaahflns

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294504

Reference Citation

The crystal structure and related material properties of Tb4Al18Ni5 were obtained from the Materials Project database (MP-ID: mp-3294504, 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_Tb4Al18Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04029462
_cell_length_b   8.01147002
_cell_length_c   14.32526300
_cell_angle_alpha   90.06207920
_cell_angle_beta   98.10069443
_cell_angle_gamma   75.37523801
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4Al18Ni5
_chemical_formula_sum   'Tb4 Al18 Ni5'
_cell_volume   443.90173220
_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  0.67429083  0.75965410  0.10883618  1.0
  Tb  Tb1  1  0.56594086  0.20534891  0.33778512  1.0
  Tb  Tb2  1  0.42904575  0.80100279  0.65890133  1.0
  Tb  Tb3  1  0.32751552  0.23298845  0.88781071  1.0
  Al  Al4  1  0.82057649  0.38003264  0.02196337  1.0
  Al  Al5  1  0.47963229  0.14991390  0.11121065  1.0
  Al  Al6  1  0.91523261  0.37376532  0.20469385  1.0
  Al  Al7  1  0.11863187  0.98408256  0.22078445  1.0
  Al  Al8  1  0.33019351  0.59799194  0.25777564  1.0
  Al  Al9  1  0.75246843  0.81639700  0.32214145  1.0
  Al  Al10  1  0.24477066  0.95144964  0.44087316  1.0
  Al  Al11  1  0.42971220  0.59404508  0.45220381  1.0
  Al  Al12  1  0.09043279  0.29885559  0.47942963  1.0
  Al  Al13  1  0.75188807  0.05998979  0.56338955  1.0
  Al  Al14  1  0.02631450  0.54575427  0.59855741  1.0
  Al  Al15  1  0.23000155  0.20538360  0.66519644  1.0
  Al  Al16  1  0.67332459  0.39233095  0.73869518  1.0
  Al  Al17  1  0.87769657  0.01788459  0.77438313  1.0
  Al  Al18  1  0.08433530  0.62051286  0.78865518  1.0
  Al  Al19  1  0.51983811  0.84517084  0.88358658  1.0
  Al  Al20  1  0.17710007  0.61674659  0.97114112  1.0
  Al  Al21  1  0.00072089  0.99545945  0.99794762  1.0
  Ni  Ni22  1  0.33372033  0.44535042  0.11410285  1.0
  Ni  Ni23  1  0.91684890  0.51924493  0.35072488  1.0
  Ni  Ni24  1  0.84639087  0.79324453  0.48581365  1.0
  Ni  Ni25  1  0.60245347  0.36688398  0.57230126  1.0
  Ni  Ni26  1  0.66511197  0.54891828  0.87789477  1.0

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