Tb2MgInRh2

高熵材料 HEA

MP-ID: mp-3293600 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Tb2MgInRh2

MP-ID

mp-3293600

Elements

Sites

Density

8.8051

g/cm³

Volume

249.99

Å³

Cell a

4.1370

Cell b

7.0636

Cell c

8.5547

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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
10.34	8.5547	2.4	(0,0,1)
16.27	5.4468	12.4	(0,1,1)
20.77	4.2774	5.2	(0,0,2)
21.48	4.1370	4.2	(1,0,0)
23.89	3.7244	4.2	(1,0,1)
24.33	3.6588	6.2	(0,1,2)
25.22	3.5318	3.1	(0,2,0)
27.07	3.2945	10.7	(1,1,1)
27.32	3.2645	3.1	(0,2,1)
30.05	2.9737	2.1	(1,0,2)
31.37	2.8516	1.5	(0,0,3)
32.67	2.7407	66.4	(1,1,2)
32.89	2.7234	11.5	(0,2,2)
33.36	2.6861	28.6	(1,2,0)
33.90	2.6442	38.3	(0,1,3)
35.01	2.5627	100.0	(1,2,1)
38.34	2.3479	23.1	(1,0,3)
39.70	2.2701	9.8	(0,3,1)
40.49	2.2280	32.3	(1,1,3)
40.67	2.2187	4.8	(0,2,3)
42.26	2.1387	6.8	(0,0,4)
43.76	2.0685	35.0	(2,0,0)
43.89	2.0627	28.8	(0,3,2)
44.25	2.0469	1.1	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.77294

eV/atom

Energy/atom

-23.68515

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6852

eV/atom

Volume/atom

20.83

Å³

c/a Ratio

2.0679

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

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

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

2.1448

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.038%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5051

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293600

Reference Citation

The crystal structure and related material properties of Tb2MgInRh2 were obtained from the Materials Project database (MP-ID: mp-3293600, 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_Tb2MgInRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13701513
_cell_length_b   7.06359538
_cell_length_c   8.55473050
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2MgInRh2
_chemical_formula_sum   'Tb4 Mg2 In2 Rh4'
_cell_volume   249.98805414
_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  0.25000000  0.03912528  0.32392716  1.0
  Tb  Tb1  1  0.25000000  0.53912528  0.17607284  1.0
  Tb  Tb2  1  0.75000000  0.96291036  0.67693048  1.0
  Tb  Tb3  1  0.75000000  0.46291036  0.82306952  1.0
  Mg  Mg4  1  0.25000000  0.13686761  0.94146057  1.0
  Mg  Mg5  1  0.25000000  0.63686761  0.55853943  1.0
  In  In6  1  0.75000000  0.86397714  0.05842513  1.0
  In  In7  1  0.75000000  0.36397714  0.44157487  1.0
  Rh  Rh8  1  0.25000000  0.24625107  0.63188860  1.0
  Rh  Rh9  1  0.25000000  0.74625107  0.86811140  1.0
  Rh  Rh10  1  0.75000000  0.75086654  0.37072602  1.0
  Rh  Rh11  1  0.75000000  0.25086654  0.12927398  1.0

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