TbEr7(Sc3Si4)4

高熵材料 HEA

MP-ID: mp-3293733 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TbEr7(Sc3Si4)4

MP-ID

mp-3293733

Elements

Sites

Density

5.3181

g/cm³

Volume

723.96

Å³

Cell a

7.0558

Cell b

7.3695

Cell c

13.9229

α Angle

90.02

β Angle

90.00

γ Angle

89.97

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
12.72	6.9614	25.8	(0,0,2)
13.59	6.5145	77.9	(0,1,-1)
13.60	6.5123	79.7	(0,1,1)
17.40	5.0979	29.9	(1,1,0)
17.41	5.0951	29.8	(1,-1,0)
21.60	4.1135	1.7	(1,1,-2)
21.61	4.1125	2.2	(1,1,2)
21.61	4.1121	1.7	(1,-1,2)
21.62	4.1109	2.2	(1,-1,-2)
22.64	3.9278	100.0	(0,1,-3)
22.65	3.9264	98.7	(0,1,3)
24.15	3.6848	41.7	(0,2,0)
25.24	3.5279	88.2	(2,0,0)
25.59	3.4807	66.0	(0,0,4)
26.06	3.4198	1.1	(2,0,1)
26.06	3.4198	1.4	(2,0,-1)
27.30	3.2670	2.3	(1,2,0)
27.31	3.2654	2.1	(1,-2,0)
27.38	3.2572	6.8	(0,2,-2)
27.39	3.2562	6.3	(0,2,2)
28.05	3.1808	25.9	(1,2,-1)
28.06	3.1803	25.3	(1,2,1)
28.06	3.1794	26.1	(1,-2,1)
28.07	3.1789	25.3	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.87455

eV/atom

Energy/atom

-16.03751

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-16.0375

eV/atom

Volume/atom

20.11

Å³

c/a Ratio

1.9733

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9289

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001280

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.6822

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.525%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3007

smaller = more stable mixing

VEC

5.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.412

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293733

Reference Citation

The crystal structure and related material properties of TbEr7(Sc3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3293733, 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_TbEr7(Sc3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05577490
_cell_length_b   7.36953548
_cell_length_c   13.92285220
_cell_angle_alpha   90.02302856
_cell_angle_beta   89.99773854
_cell_angle_gamma   89.96748055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbEr7(Sc3Si4)4
_chemical_formula_sum   'Tb1 Er7 Sc12 Si16'
_cell_volume   723.95727743
_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  0.48893620  0.67584818  0.59635436  1.0
  Er  Er1  1  0.01114491  0.17664140  0.09695831  1.0
  Er  Er2  1  0.98902062  0.82347589  0.90371273  1.0
  Er  Er3  1  0.48900459  0.67656094  0.90307576  1.0
  Er  Er4  1  0.98893139  0.82369568  0.59688138  1.0
  Er  Er5  1  0.51103935  0.32347623  0.09696451  1.0
  Er  Er6  1  0.01059736  0.17661807  0.40256987  1.0
  Er  Er7  1  0.51118034  0.32337722  0.40245605  1.0
  Sc  Sc8  1  0.16362709  0.50321365  0.75045880  1.0
  Sc  Sc9  1  0.83644604  0.49649792  0.24984103  1.0
  Sc  Sc10  1  0.33636202  0.00373258  0.24976772  1.0
  Sc  Sc11  1  0.66373133  0.99645814  0.75038135  1.0
  Sc  Sc12  1  0.33068050  0.17652957  0.62551291  1.0
  Sc  Sc13  1  0.66943943  0.82364999  0.37418740  1.0
  Sc  Sc14  1  0.16878433  0.67721595  0.37414188  1.0
  Sc  Sc15  1  0.66912143  0.82294028  0.12542834  1.0
  Sc  Sc16  1  0.83108969  0.32264380  0.62578394  1.0
  Sc  Sc17  1  0.33077649  0.17682947  0.87494377  1.0
  Sc  Sc18  1  0.83124921  0.32275649  0.87493257  1.0
  Sc  Sc19  1  0.16909348  0.67698617  0.12554275  1.0
  Si  Si20  1  0.03454338  0.11272447  0.75033985  1.0
  Si  Si21  1  0.96550782  0.88739941  0.24977404  1.0
  Si  Si22  1  0.46567764  0.61302961  0.24989689  1.0
  Si  Si23  1  0.53476906  0.38577591  0.75049865  1.0
  Si  Si24  1  0.28516082  0.87203936  0.75066502  1.0
  Si  Si25  1  0.71398163  0.12871779  0.24970935  1.0
  Si  Si26  1  0.21403858  0.37160771  0.24977094  1.0
  Si  Si27  1  0.78697693  0.62818522  0.75082659  1.0
  Si  Si28  1  0.15754684  0.46462062  0.53813497  1.0
  Si  Si29  1  0.84106062  0.53428596  0.46104256  1.0
  Si  Si30  1  0.34020434  0.96682834  0.46058943  1.0
  Si  Si31  1  0.84052677  0.53433940  0.03885431  1.0
  Si  Si32  1  0.66012026  0.03595712  0.53808002  1.0
  Si  Si33  1  0.15981015  0.46555498  0.96159543  1.0
  Si  Si34  1  0.65937364  0.03441310  0.96151032  1.0
  Si  Si35  1  0.34044672  0.96537542  0.03881522  1.0

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