Tb2Si4Tc7W

高熵材料 HEA

MP-ID: mp-3293902 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb2Si4Tc7W

MP-ID

mp-3293902

Elements

Sites

Density

9.6706

g/cm³

Volume

223.23

Å³

Cell a

7.6823

Cell b

6.9523

Cell c

4.1796

α Angle

90.00

β Angle

90.00

γ Angle

90.07

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
11.52	7.6823	6.9	(1,0,0)
12.73	6.9523	6.4	(0,1,0)
17.19	5.1581	10.4	(1,-1,0)
17.21	5.1516	5.3	(1,1,0)
21.26	4.1796	2.2	(0,0,1)
23.16	3.8411	8.5	(2,0,0)
24.24	3.6714	8.7	(1,0,1)
24.86	3.5821	27.3	(0,1,1)
25.63	3.4762	17.0	(0,2,0)
26.50	3.3639	4.2	(2,-1,0)
26.53	3.3603	4.5	(2,1,0)
27.47	3.2473	48.4	(1,-1,1)
27.48	3.2457	30.9	(1,1,1)
31.64	2.8282	1.9	(2,0,1)
33.53	2.6726	1.7	(0,2,1)
34.22	2.6206	77.9	(2,-1,1)
34.24	2.6189	49.5	(2,1,1)
34.79	2.5790	13.8	(2,-2,0)
34.83	2.5758	4.2	(2,2,0)
35.55	2.5250	59.2	(1,-2,1)
35.58	2.5235	84.1	(1,2,1)
37.41	2.4039	46.0	(3,-1,0)
37.44	2.4020	63.3	(3,1,0)
40.65	2.2195	27.9	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.58830

eV/atom

Energy/atom

-24.20746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2075

eV/atom

Volume/atom

15.94

Å³

c/a Ratio

0.5441

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Tc · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

8.7206

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.199%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3161

smaller = more stable mixing

VEC

5.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.449

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293902

Reference Citation

The crystal structure and related material properties of Tb2Si4Tc7W were obtained from the Materials Project database (MP-ID: mp-3293902, 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_Tb2Si4Tc7W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68227199
_cell_length_b   6.95233148
_cell_length_c   4.17956844
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.07182639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Si4Tc7W
_chemical_formula_sum   'Tb2 Si4 Tc7 W1'
_cell_volume   223.22932669
_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  0.00225083  0.99988187  0.00000000  1.0
  Tb  Tb1  1  0.50076854  0.49921344  0.50000000  1.0
  Si  Si2  1  0.30604698  0.27402988  0.00000000  1.0
  Si  Si3  1  0.69157196  0.72888547  0.00000000  1.0
  Si  Si4  1  0.81132361  0.23082794  0.50000000  1.0
  Si  Si5  1  0.19229019  0.77060963  0.50000000  1.0
  Tc  Tc6  1  0.38899360  0.84368712  0.00000000  1.0
  Tc  Tc7  1  0.65953007  0.92039328  0.50000000  1.0
  Tc  Tc8  1  0.11061823  0.34911326  0.50000000  1.0
  Tc  Tc9  1  0.33670081  0.08156358  0.50000000  1.0
  Tc  Tc10  1  0.89099524  0.65387714  0.50000000  1.0
  Tc  Tc11  1  0.15705151  0.58095924  0.00000000  1.0
  Tc  Tc12  1  0.84210891  0.41957497  0.00000000  1.0
  W  W13  1  0.60975050  0.14738318  0.00000000  1.0

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