Tm8Ta9Si16W3

高熵材料 HEA

MP-ID: mp-3295260 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm8Ta9Si16W3

MP-ID

mp-3295260

Elements

Sites

Density

10.7281

g/cm³

Volume

616.18

Å³

Cell a

6.7242

Cell b

6.9587

Cell c

13.1686

α Angle

90.00

β Angle

90.00

γ Angle

89.98

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
13.45	6.5843	9.3	(0,0,2)
14.40	6.1525	16.8	(0,1,1)
18.34	4.8363	1.4	(1,1,0)
18.35	4.8347	1.3	(1,-1,0)
19.55	4.5398	2.8	(1,1,1)
19.56	4.5385	2.9	(1,-1,1)
22.81	3.8978	15.1	(1,1,2)
22.82	3.8970	14.9	(1,-1,2)
23.97	3.7126	5.0	(0,1,3)
25.60	3.4793	11.5	(0,2,0)
26.51	3.3621	1.5	(2,0,0)
27.09	3.2922	43.5	(0,0,4)
27.38	3.2576	2.3	(2,0,1)
27.44	3.2504	27.9	(1,1,3)
27.44	3.2499	27.9	(1,-1,3)
28.89	3.0906	12.3	(1,2,0)
28.90	3.0898	12.4	(1,-2,0)
29.03	3.0763	26.7	(0,2,2)
29.50	3.0276	16.7	(2,1,0)
29.51	3.0269	16.9	(2,-1,0)
29.69	3.0088	36.7	(1,2,1)
29.70	3.0081	36.0	(1,-2,1)
29.84	2.9943	19.4	(2,0,2)
30.29	2.9507	35.4	(2,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.76464

eV/atom

Energy/atom

-28.89737

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.8974

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

1.9584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2483

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3784

J/mol·K

Ω Parameter

0.8946

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.335%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3302

smaller = more stable mixing

VEC

6.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9005

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295260

Reference Citation

The crystal structure and related material properties of Tm8Ta9Si16W3 were obtained from the Materials Project database (MP-ID: mp-3295260, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tm8Ta9Si16W3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72415308
_cell_length_b   6.95867756
_cell_length_c   13.16863694
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.98181473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm8Ta9Si16W3
_chemical_formula_sum   'Tm8 Ta9 Si16 W3'
_cell_volume   616.17646672
_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
  Tm  Tm0  1  0.50178970  0.67247795  0.59496527  1.0
  Tm  Tm1  1  0.00190707  0.82801018  0.90481649  1.0
  Tm  Tm2  1  0.49883796  0.32741017  0.09518416  1.0
  Tm  Tm3  1  0.99882551  0.17244524  0.40495749  1.0
  Tm  Tm4  1  0.49883796  0.32741017  0.40481584  1.0
  Tm  Tm5  1  0.99882551  0.17244524  0.09504251  1.0
  Tm  Tm6  1  0.50178970  0.67247795  0.90503473  1.0
  Tm  Tm7  1  0.00190707  0.82801018  0.59518351  1.0
  Ta  Ta8  1  0.66382387  0.17298468  0.62527529  1.0
  Ta  Ta9  1  0.16458112  0.32542478  0.87499048  1.0
  Ta  Ta10  1  0.33576063  0.82710075  0.12598840  1.0
  Ta  Ta11  1  0.83517673  0.67290461  0.37364942  1.0
  Ta  Ta12  1  0.33576063  0.82710075  0.37401160  1.0
  Ta  Ta13  1  0.83517673  0.67290461  0.12635058  1.0
  Ta  Ta14  1  0.66382387  0.17298468  0.87472471  1.0
  Ta  Ta15  1  0.16458112  0.32542478  0.62500952  1.0
  Ta  Ta16  1  0.83796200  0.49112460  0.75000000  1.0
  Si  Si17  1  0.66565877  0.96287263  0.45875171  1.0
  Si  Si18  1  0.16513103  0.53708369  0.04162426  1.0
  Si  Si19  1  0.33444804  0.03705259  0.95894483  1.0
  Si  Si20  1  0.83466911  0.46367897  0.54047045  1.0
  Si  Si21  1  0.33444804  0.03705259  0.54105517  1.0
  Si  Si22  1  0.83466911  0.46367897  0.95952955  1.0
  Si  Si23  1  0.66565877  0.96287263  0.04124829  1.0
  Si  Si24  1  0.16513103  0.53708369  0.45837574  1.0
  Si  Si25  1  0.46027971  0.38105803  0.75000000  1.0
  Si  Si26  1  0.96371530  0.11784217  0.75000000  1.0
  Si  Si27  1  0.53591545  0.61716823  0.25000000  1.0
  Si  Si28  1  0.03652119  0.88208614  0.25000000  1.0
  Si  Si29  1  0.70207444  0.87046479  0.75000000  1.0
  Si  Si30  1  0.20496418  0.63295062  0.75000000  1.0
  Si  Si31  1  0.29819665  0.13187072  0.25000000  1.0
  Si  Si32  1  0.79818596  0.36763586  0.25000000  1.0
  W  W33  1  0.33910842  0.00965057  0.75000000  1.0
  W  W34  1  0.16093630  0.50946953  0.25000000  1.0
  W  W35  1  0.66092431  0.98978428  0.25000000  1.0

Get direct link