Tm8Lu12(SiSb3)3

高熵材料 HEA

MP-ID: mp-3293772 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm8Lu12(SiSb3)3

MP-ID

mp-3293772

Elements

Sites

Density

9.4782

g/cm³

Volume

811.36

Å³

Cell a

7.8497

Cell b

8.8878

Cell c

11.6296

α Angle

90.00

β Angle

89.91

γ Angle

90.00

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
13.60	6.5112	4.5	(1,0,1)
13.62	6.5015	3.7	(1,0,-1)
15.06	5.8836	2.7	(1,1,0)
18.23	4.8659	3.0	(0,1,2)
19.01	4.6689	1.1	(1,0,-2)
19.98	4.4439	1.6	(0,2,0)
21.50	4.1333	1.3	(1,1,-2)
24.25	3.6705	3.4	(1,2,1)
24.26	3.6688	4.3	(1,2,-1)
25.22	3.5309	8.6	(0,2,2)
25.96	3.4320	6.4	(2,1,1)
25.98	3.4292	7.3	(2,1,-1)
27.44	3.2507	1.0	(2,0,-2)
27.57	3.2353	1.2	(1,1,-3)
27.69	3.2213	27.8	(1,2,2)
27.71	3.2189	16.7	(1,2,-2)
29.21	3.0570	4.9	(2,1,2)
29.25	3.0529	1.7	(2,1,-2)
30.38	2.9418	2.2	(2,2,0)
30.60	2.9213	1.2	(0,2,3)
30.75	2.9074	16.1	(0,0,4)
31.36	2.8528	100.0	(2,2,1)
31.38	2.8511	89.0	(2,2,-1)
32.30	2.7718	43.0	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.94951

eV/atom

Energy/atom

-32.06217

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.0622

eV/atom

Volume/atom

25.36

Å³

c/a Ratio

1.4815

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1234

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.094

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2931

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7506

J/mol·K

Ω Parameter

28.6541

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.034%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3656

smaller = more stable mixing

VEC

5.781

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.596

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9328

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293772

Reference Citation

The crystal structure and related material properties of Tm8Lu12(SiSb3)3 were obtained from the Materials Project database (MP-ID: mp-3293772, 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_Tm8Lu12(SiSb3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84972623
_cell_length_b   8.88782952
_cell_length_c   11.62964251
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.90779118
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm8Lu12(SiSb3)3
_chemical_formula_sum   'Tm8 Lu12 Si3 Sb9'
_cell_volume   811.36455003
_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  0.16428964  0.75000000  0.21317012  1.0
  Tm  Tm1  1  0.67530040  0.25000000  0.27298500  1.0
  Tm  Tm2  1  0.83673883  0.25000000  0.78798489  1.0
  Tm  Tm3  1  0.33517742  0.75000000  0.71521684  1.0
  Tm  Tm4  1  0.64238053  0.75000000  0.29387321  1.0
  Tm  Tm5  1  0.14195891  0.25000000  0.20660765  1.0
  Tm  Tm6  1  0.34586116  0.25000000  0.71343043  1.0
  Tm  Tm7  1  0.85821611  0.75000000  0.79497022  1.0
  Lu  Lu8  1  0.81731711  0.94474933  0.06344592  1.0
  Lu  Lu9  1  0.31127430  0.04595145  0.43089965  1.0
  Lu  Lu10  1  0.17975929  0.44561124  0.93826998  1.0
  Lu  Lu11  1  0.68633815  0.56626151  0.56575709  1.0
  Lu  Lu12  1  0.17975929  0.05438876  0.93826998  1.0
  Lu  Lu13  1  0.68633815  0.93373849  0.56575709  1.0
  Lu  Lu14  1  0.81731711  0.55525067  0.06344592  1.0
  Lu  Lu15  1  0.31127430  0.45404855  0.43089965  1.0
  Lu  Lu16  1  0.53331692  0.25000000  0.99639635  1.0
  Lu  Lu17  1  0.03929980  0.75000000  0.50307126  1.0
  Lu  Lu18  1  0.46220449  0.75000000  0.00224074  1.0
  Lu  Lu19  1  0.97561784  0.25000000  0.49643921  1.0
  Si  Si20  1  0.90849335  0.25000000  0.02510544  1.0
  Si  Si21  1  0.41591406  0.75000000  0.47969029  1.0
  Si  Si22  1  0.08776170  0.75000000  0.97811490  1.0
  Sb  Sb23  1  0.93359264  0.98874774  0.32755962  1.0
  Sb  Sb24  1  0.43350384  0.01038628  0.17202107  1.0
  Sb  Sb25  1  0.06567082  0.49047684  0.67328096  1.0
  Sb  Sb26  1  0.56540807  0.50999284  0.82733262  1.0
  Sb  Sb27  1  0.06567082  0.00952316  0.67328096  1.0
  Sb  Sb28  1  0.56540807  0.99000716  0.82733262  1.0
  Sb  Sb29  1  0.93359264  0.51125226  0.32755962  1.0
  Sb  Sb30  1  0.43350384  0.48961372  0.17202107  1.0
  Sb  Sb31  1  0.59173940  0.25000000  0.52356961  1.0

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