Tb9ThRu4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295463 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb9ThRu4

MP-ID

mp-3295463

Elements

Sites

Density

9.3527

g/cm³

Volume

366.92

Å³

Cell a

6.4205

Cell b

7.2274

Cell c

8.6135

α Angle

96.25

β Angle

112.33

γ Angle

90.65

Space Group

Point Group

Crystal System

Triclinic

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
11.19	7.9078	6.4	(0,0,1)
12.34	7.1727	2.9	(0,1,0)
14.84	5.9677	2.1	(1,0,-1)
15.63	5.6691	2.0	(0,1,-1)
17.68	5.0162	1.9	(0,1,1)
19.68	4.5114	24.2	(1,-1,-1)
19.97	4.4465	9.9	(1,1,0)
21.71	4.0928	1.1	(1,0,-2)
21.91	4.0558	1.2	(1,0,1)
22.49	3.9539	4.1	(0,0,2)
24.83	3.5863	5.7	(0,2,0)
25.99	3.4287	7.9	(1,-1,-2)
26.00	3.4277	4.2	(0,2,-1)
26.32	3.3857	9.3	(1,1,1)
27.79	3.2099	7.8	(2,0,-1)
28.34	3.1497	35.2	(1,-2,0)
28.56	3.1255	38.4	(0,2,1)
28.59	3.1220	31.6	(1,2,-1)
29.50	3.0280	16.4	(1,-2,-1)
29.85	2.9936	11.2	(1,2,0)
29.95	2.9839	4.3	(2,0,-2)
30.14	2.9647	2.1	(2,0,0)
30.37	2.9436	76.4	(2,-1,-1)
30.66	2.9164	72.7	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.38194

eV/atom

Energy/atom

-32.96847

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.9685

eV/atom

Volume/atom

26.21

Å³

c/a Ratio

1.3416

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3203

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.643

Element Family

Lanthanide

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.483%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4905

smaller = more stable mixing

VEC

8.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295463

Reference Citation

The crystal structure and related material properties of Tb9ThRu4 were obtained from the Materials Project database (MP-ID: mp-3295463, 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_Tb9ThRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42048529
_cell_length_b   7.22740008
_cell_length_c   8.61346520
_cell_angle_alpha   96.24805954
_cell_angle_beta   112.32848951
_cell_angle_gamma   90.65214782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9ThRu4
_chemical_formula_sum   'Tb9 Th1 Ru4'
_cell_volume   366.92456697
_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  0.79143282  0.58634020  0.80886487  1.0
  Tb  Tb1  1  0.02135698  0.08826481  0.81273343  1.0
  Tb  Tb2  1  0.20772058  0.41231307  0.18552871  1.0
  Tb  Tb3  1  0.64292143  0.81591514  0.43485966  1.0
  Tb  Tb4  1  0.21283362  0.68453750  0.56927007  1.0
  Tb  Tb5  1  0.35570357  0.18657575  0.57021944  1.0
  Tb  Tb6  1  0.78912394  0.31414892  0.43428379  1.0
  Tb  Tb7  1  0.42282001  0.74684585  0.99735582  1.0
  Tb  Tb8  1  0.57729698  0.24994875  0.99991301  1.0
  Th  Th9  1  0.98732876  0.90537069  0.18839679  1.0
  Ru  Ru10  1  0.83544044  0.58900972  0.22165230  1.0
  Ru  Ru11  1  0.61187350  0.92720654  0.78274857  1.0
  Ru  Ru12  1  0.17163364  0.42533318  0.77606071  1.0
  Ru  Ru13  1  0.37251475  0.06818888  0.21811084  1.0

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