Tb9Yb4Pr7Si16

高熵材料 HEA

MP-ID: mp-3295066 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb9Yb4Pr7Si16

MP-ID

mp-3295066

Elements

Sites

Density

6.7176

g/cm³

Volume

879.56

Å³

Cell a

7.4803

Cell b

7.8482

Cell c

14.9824

α Angle

89.84

β Angle

89.84

γ Angle

90.04

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.81	7.4911	21.1	(0,0,2)
12.72	6.9602	3.9	(0,1,1)
12.75	6.9440	3.5	(0,1,-1)
16.36	5.4168	4.4	(1,-1,0)
16.38	5.4127	5.0	(1,1,0)
17.40	5.0972	4.0	(1,1,1)
17.41	5.0943	3.3	(1,-1,1)
17.41	5.0939	3.6	(1,-1,-1)
17.44	5.0841	3.7	(1,1,-1)
20.20	4.3957	6.0	(1,1,2)
20.23	4.3897	7.1	(1,-1,2)
20.23	4.3892	6.3	(1,-1,-2)
20.28	4.3789	7.4	(1,1,-2)
22.66	3.9241	20.6	(0,2,0)
23.76	3.7456	54.6	(0,0,4)
24.20	3.6778	14.1	(1,1,3)
24.24	3.6719	15.1	(1,-1,3)
24.24	3.6715	15.4	(1,-1,-3)
24.30	3.6631	14.3	(1,1,-3)
24.51	3.6312	1.3	(2,0,1)
24.55	3.6263	1.4	(2,0,-1)
25.60	3.4801	22.5	(0,2,2)
25.63	3.4761	29.3	(1,-2,0)
25.64	3.4739	33.4	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.83180

eV/atom

Energy/atom

-22.31411

eV/atom

Energy above Hull

0.0026

eV/atom

Uncorrected Energy

-22.3141

eV/atom

Volume/atom

24.43

Å³

c/a Ratio

2.0029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1613

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004730

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

1.2695

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5550

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.352%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3925

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9158

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295066

Reference Citation

The crystal structure and related material properties of Tb9Yb4Pr7Si16 were obtained from the Materials Project database (MP-ID: mp-3295066, 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_Tb9Yb4Pr7Si16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48026329
_cell_length_b   7.84820783
_cell_length_c   14.98240275
_cell_angle_alpha   89.83753288
_cell_angle_beta   89.83547976
_cell_angle_gamma   90.04357999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9Yb4Pr7Si16
_chemical_formula_sum   'Tb9 Yb4 Pr7 Si16'
_cell_volume   879.55941624
_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  0.31949205  0.18072353  0.12466972  1.0
  Tb  Tb1  1  0.82170282  0.31622524  0.37653791  1.0
  Tb  Tb2  1  0.17850337  0.68221676  0.87657540  1.0
  Tb  Tb3  1  0.68089913  0.81930027  0.62297436  1.0
  Tb  Tb4  1  0.31967085  0.18041594  0.37763423  1.0
  Tb  Tb5  1  0.82113390  0.31663669  0.12410206  1.0
  Tb  Tb6  1  0.17967896  0.68395188  0.62201974  1.0
  Tb  Tb7  1  0.67926707  0.81863305  0.87689257  1.0
  Tb  Tb8  1  0.96934253  0.81410934  0.39809744  1.0
  Yb  Yb9  1  0.34950200  0.01335347  0.75006023  1.0
  Yb  Yb10  1  0.84872228  0.48827961  0.74965306  1.0
  Yb  Yb11  1  0.15176329  0.51123771  0.25022373  1.0
  Yb  Yb12  1  0.64908151  0.98634186  0.25018220  1.0
  Pr  Pr13  1  0.47417586  0.68036865  0.09992806  1.0
  Pr  Pr14  1  0.52827578  0.31931886  0.59851143  1.0
  Pr  Pr15  1  0.02587803  0.18188448  0.90107270  1.0
  Pr  Pr16  1  0.02690421  0.18308560  0.59766686  1.0
  Pr  Pr17  1  0.52561830  0.31887194  0.90106661  1.0
  Pr  Pr18  1  0.47356909  0.68191471  0.40085209  1.0
  Pr  Pr19  1  0.97423154  0.81798734  0.09917294  1.0
  Si  Si20  1  0.85418472  0.53635322  0.53361736  1.0
  Si  Si21  1  0.35330392  0.96867134  0.96466511  1.0
  Si  Si22  1  0.65021944  0.02856409  0.46258344  1.0
  Si  Si23  1  0.14647342  0.46803593  0.03636953  1.0
  Si  Si24  1  0.14371911  0.47393296  0.46141753  1.0
  Si  Si25  1  0.64459114  0.03050925  0.03681972  1.0
  Si  Si26  1  0.35841802  0.97101272  0.53701869  1.0
  Si  Si27  1  0.85350420  0.53101902  0.96448884  1.0
  Si  Si28  1  0.97061084  0.89351144  0.74938688  1.0
  Si  Si29  1  0.46961537  0.60887520  0.74959450  1.0
  Si  Si30  1  0.53071663  0.39227717  0.25121552  1.0
  Si  Si31  1  0.02765457  0.10259465  0.25204285  1.0
  Si  Si32  1  0.23741633  0.38903139  0.74920902  1.0
  Si  Si33  1  0.73828791  0.11327747  0.74962690  1.0
  Si  Si34  1  0.25924957  0.88449086  0.25283155  1.0
  Si  Si35  1  0.76462224  0.61298238  0.25121723  1.0

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