TbAl3NiHg

高熵材料 HEA

MP-ID: mp-3251528 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbAl3NiHg

MP-ID

mp-3251528

Elements

Sites

Density

7.8690

g/cm³

Volume

210.66

Å³

Cell a

8.0489

Cell b

8.0489

Cell c

6.6134

α Angle

90.00

β Angle

90.00

γ Angle

150.55

Space Group

Cmcm

Point Group

mmm

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
11.37	7.7845	32.1	(1,-1,0)
17.60	5.0401	21.6	(1,-1,1)
22.47	3.9576	3.0	(1,0,0)
22.47	3.9576	3.0	(0,1,0)
22.85	3.8923	4.7	(2,-2,0)
26.24	3.3960	3.9	(1,0,1)
26.57	3.3544	1.2	(2,-2,1)
27.76	3.2133	28.7	(2,-1,0)
27.76	3.2133	28.7	(1,-2,0)
29.35	3.0435	27.9	(1,-1,2)
30.94	2.8902	10.6	(2,-1,1)
30.94	2.8902	10.6	(1,-2,1)
34.57	2.5949	4.7	(3,-3,0)
35.37	2.5375	100.0	(1,0,2)
35.63	2.5201	38.0	(2,-2,2)
36.25	2.4780	21.7	(3,-2,0)
36.25	2.4780	21.7	(2,-3,0)
37.22	2.4156	17.1	(3,-3,1)
38.81	2.3204	17.6	(3,-2,1)
42.63	2.1211	4.9	(1,-1,3)
44.27	2.0460	25.9	(1,1,0)
44.38	2.0414	19.0	(3,-3,2)
45.76	1.9830	7.9	(3,-2,2)
45.86	1.9788	2.7	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.59128

eV/atom

Energy/atom

-19.38665

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3867

eV/atom

Volume/atom

17.56

Å³

c/a Ratio

0.8217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.9502

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.335%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2878

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.581

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251528

Reference Citation

The crystal structure and related material properties of TbAl3NiHg were obtained from the Materials Project database (MP-ID: mp-3251528, 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_TbAl3NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04892641
_cell_length_b   8.04892570
_cell_length_c   6.61337284
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.54815560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAl3NiHg
_chemical_formula_sum   'Tb2 Al6 Ni2 Hg2'
_cell_volume   210.66477072
_cell_formula_units_Z   2
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  0.87724585  0.12275415  0.25000000  1.0
  Tb  Tb1  1  0.12275415  0.87724585  0.75000000  1.0
  Al  Al2  1  0.30852144  0.69147856  0.55425353  1.0
  Al  Al3  1  0.69147856  0.30852144  0.44574647  1.0
  Al  Al4  1  0.69147856  0.30852144  0.05425353  1.0
  Al  Al5  1  0.30852144  0.69147856  0.94574647  1.0
  Al  Al6  1  0.92137270  0.07862730  0.75000000  1.0
  Al  Al7  1  0.07862730  0.92137270  0.25000000  1.0
  Ni  Ni8  1  0.22622194  0.77377806  0.25000000  1.0
  Ni  Ni9  1  0.77377806  0.22622194  0.75000000  1.0
  Hg  Hg10  1  0.50000000  0.50000000  0.00000000  1.0
  Hg  Hg11  1  0.50000000  0.50000000  0.50000000  1.0

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