Tm17Lu3(SiBi2)4

High-Entropy Materials HEA

MP-ID: mp-3295608 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tm17Lu3(SiBi2)4

MP-ID

mp-3295608

Elements

Sites

Density

10.1955

g/cm³

Volume

843.82

Å³

Cell a

7.9248

Cell b

8.9869

Cell c

11.8482

α Angle

89.99

β Angle

89.97

γ Angle

90.01

Space Group

Point Group

Crystal System

Triclinic

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
13.44	6.5888	19.8	(1,0,1)
13.45	6.5855	20.1	(1,0,-1)
14.90	5.9444	2.3	(1,-1,0)
14.91	5.9434	2.4	(1,1,0)
14.95	5.9241	8.1	(0,0,2)
17.93	4.9466	1.8	(0,1,2)
17.94	4.9457	1.7	(0,1,-2)
18.70	4.7461	2.2	(1,0,2)
18.71	4.7436	2.3	(1,0,-2)
19.76	4.4935	10.4	(0,2,0)
22.44	3.9624	6.2	(2,0,0)
23.67	3.7584	2.2	(2,0,1)
23.68	3.7572	2.2	(2,0,-1)
25.19	3.5355	7.2	(1,0,3)
25.20	3.5340	7.1	(1,0,-3)
25.69	3.4675	5.8	(2,-1,1)
25.69	3.4673	5.7	(2,1,1)
25.70	3.4667	5.7	(2,-1,-1)
25.70	3.4662	5.7	(2,1,-1)
27.33	3.2631	7.4	(1,2,2)
27.33	3.2629	7.6	(1,-2,2)
27.34	3.2626	7.4	(1,-2,-2)
27.34	3.2618	7.5	(1,2,-2)
28.86	3.0931	1.8	(2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.77807

eV/atom

Energy/atom

-38.72840

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7284

eV/atom

Volume/atom

26.37

Å³

c/a Ratio

1.4951

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5542

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.531

Element Family

Lanthanide

Solute Fraction

0.469

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1644

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6812

J/mol·K

Ω Parameter

147.1260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.501%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3537

smaller = more stable mixing

VEC

8.844

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.098

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8400

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295608

Reference Citation

The crystal structure and related material properties of Tm17Lu3(SiBi2)4 were obtained from the Materials Project database (MP-ID: mp-3295608, 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_Tm17Lu3(SiBi2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92481259
_cell_length_b   8.98690782
_cell_length_c   11.84818863
_cell_angle_alpha   89.98790466
_cell_angle_beta   89.96881530
_cell_angle_gamma   90.00892792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm17Lu3(SiBi2)4
_chemical_formula_sum   'Tm17 Lu3 Si4 Bi8'
_cell_volume   843.82263079
_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  0.17907317  0.05535595  0.06191001  1.0
  Tm  Tm1  1  0.32048826  0.05428269  0.56212392  1.0
  Tm  Tm2  1  0.17961955  0.44565116  0.06208649  1.0
  Tm  Tm3  1  0.67956107  0.55437677  0.43808836  1.0
  Tm  Tm4  1  0.82046372  0.94561335  0.93797134  1.0
  Tm  Tm5  1  0.33861857  0.75011323  0.29097195  1.0
  Tm  Tm6  1  0.16183003  0.74992836  0.79065454  1.0
  Tm  Tm7  1  0.66179452  0.25051700  0.70935999  1.0
  Tm  Tm8  1  0.83851257  0.24985418  0.20918382  1.0
  Tm  Tm9  1  0.03746760  0.74975074  0.49843429  1.0
  Tm  Tm10  1  0.46259356  0.75004593  0.99818908  1.0
  Tm  Tm11  1  0.96250532  0.24976542  0.50175569  1.0
  Tm  Tm12  1  0.53791199  0.25064512  0.00161043  1.0
  Tm  Tm13  1  0.86133370  0.75040299  0.20479966  1.0
  Tm  Tm14  1  0.63871233  0.74998459  0.70488851  1.0
  Tm  Tm15  1  0.13850057  0.25044359  0.79489928  1.0
  Tm  Tm16  1  0.36139272  0.25009365  0.29544013  1.0
  Lu  Lu17  1  0.67822599  0.94325331  0.43807208  1.0
  Lu  Lu18  1  0.82142719  0.55662227  0.93782040  1.0
  Lu  Lu19  1  0.32184290  0.44327639  0.56206172  1.0
  Si  Si20  1  0.08691037  0.74997937  0.02194835  1.0
  Si  Si21  1  0.41210213  0.74859387  0.52265724  1.0
  Si  Si22  1  0.91178196  0.25199231  0.97729032  1.0
  Si  Si23  1  0.58804520  0.24843432  0.47758155  1.0
  Bi  Bi24  1  0.56783033  0.99007519  0.17433956  1.0
  Bi  Bi25  1  0.93208350  0.51018912  0.67425141  1.0
  Bi  Bi26  1  0.43207554  0.49009678  0.82553873  1.0
  Bi  Bi27  1  0.06769893  0.01003883  0.32588960  1.0
  Bi  Bi28  1  0.43231571  0.01031076  0.82567420  1.0
  Bi  Bi29  1  0.06740070  0.49009946  0.32571272  1.0
  Bi  Bi30  1  0.56751316  0.51027062  0.17444898  1.0
  Bi  Bi31  1  0.93236413  0.98994370  0.67434565  1.0

Get direct link