Tb4Ga20(TcRu)3

高熵材料 HEA

MP-ID: mp-3295288 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb4Ga20(TcRu)3

MP-ID

mp-3295288

Elements

Sites

Density

8.6503

g/cm³

Volume

504.36

Å³

Cell a

8.9030

Cell b

8.9030

Cell c

6.3632

α Angle

90.00

β Angle

90.00

γ Angle

89.88

Space Group

Amm2

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
19.83	4.4777	7.2	(1,1,1)
19.85	4.4728	7.0	(1,-1,1)
19.95	4.4515	13.4	(2,0,0)
22.31	3.9850	36.2	(2,1,0)
22.35	3.9781	36.2	(2,-1,0)
26.39	3.3773	11.5	(2,1,1)
26.42	3.3731	11.2	(2,-1,1)
28.32	3.1511	2.3	(2,2,0)
28.39	3.1443	2.2	(2,-2,0)
31.69	2.8238	14.8	(2,2,1)
31.74	2.8189	15.2	(2,-2,1)
34.66	2.5884	52.2	(2,0,2)
34.83	2.5760	24.3	(3,1,1)
34.87	2.5732	23.6	(3,-1,1)
36.13	2.4863	94.0	(2,1,2)
36.15	2.4847	94.3	(2,-1,2)
36.35	2.4717	6.0	(3,2,0)
36.42	2.4668	5.9	(3,-2,0)
39.10	2.3040	4.0	(3,2,1)
39.17	2.3000	4.1	(3,-2,1)
40.28	2.2389	39.5	(2,2,2)
40.33	2.2364	38.9	(2,-2,2)
40.53	2.2257	15.2	(4,0,0)
41.81	2.1604	100.0	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.53572

eV/atom

Energy/atom

-17.46668

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4667

eV/atom

Volume/atom

16.81

Å³

c/a Ratio

0.7147

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

Ga · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9995

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3097

J/mol·K

Ω Parameter

14.3296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.727%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2847

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.535

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7210

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295288

Reference Citation

The crystal structure and related material properties of Tb4Ga20(TcRu)3 were obtained from the Materials Project database (MP-ID: mp-3295288, 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_Tb4Ga20(TcRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90296356
_cell_length_b   8.90296356
_cell_length_c   6.36315066
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.87631569
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4Ga20(TcRu)3
_chemical_formula_sum   'Tb4 Ga20 Tc3 Ru3'
_cell_volume   504.35970914
_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  0.18299166  0.68210392  0.00000000  1.0
  Tb  Tb1  1  0.81789608  0.31700834  0.00000000  1.0
  Tb  Tb2  1  0.68225666  0.81774334  0.00000000  1.0
  Tb  Tb3  1  0.31697617  0.18302383  0.00000000  1.0
  Ga  Ga4  1  0.06003140  0.20534320  0.70526027  1.0
  Ga  Ga5  1  0.94039062  0.79506255  0.70564838  1.0
  Ga  Ga6  1  0.55997255  0.29502900  0.70604735  1.0
  Ga  Ga7  1  0.44048054  0.70519607  0.70522605  1.0
  Ga  Ga8  1  0.79480393  0.05951946  0.70522605  1.0
  Ga  Ga9  1  0.20497100  0.94002745  0.70604735  1.0
  Ga  Ga10  1  0.70493745  0.55960938  0.70564838  1.0
  Ga  Ga11  1  0.29465680  0.43996860  0.70526027  1.0
  Ga  Ga12  1  0.94039062  0.79506255  0.29435162  1.0
  Ga  Ga13  1  0.06003140  0.20534320  0.29473973  1.0
  Ga  Ga14  1  0.44048054  0.70519607  0.29477395  1.0
  Ga  Ga15  1  0.55997255  0.29502900  0.29395265  1.0
  Ga  Ga16  1  0.20497100  0.94002745  0.29395265  1.0
  Ga  Ga17  1  0.79480393  0.05951946  0.29477395  1.0
  Ga  Ga18  1  0.29465680  0.43996860  0.29473973  1.0
  Ga  Ga19  1  0.70493745  0.55960938  0.29435162  1.0
  Ga  Ga20  1  0.00020086  0.49979914  0.70810706  1.0
  Ga  Ga21  1  0.49955305  0.00044695  0.70922154  1.0
  Ga  Ga22  1  0.00020086  0.49979914  0.29189294  1.0
  Ga  Ga23  1  0.49955305  0.00044695  0.29077846  1.0
  Tc  Tc24  1  0.17957551  0.67939420  0.50000000  1.0
  Tc  Tc25  1  0.82060580  0.32042449  0.50000000  1.0
  Tc  Tc26  1  0.67871946  0.82128054  0.50000000  1.0
  Ru  Ru27  1  0.32121102  0.17878898  0.50000000  1.0
  Ru  Ru28  1  0.00075380  0.00098354  0.00000000  1.0
  Ru  Ru29  1  0.49901646  0.49924620  0.00000000  1.0

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