Tm4BeCuSi6

High-Entropy Materials HEA

MP-ID: mp-3246896 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Tm4BeCuSi6

MP-ID

mp-3246896

Elements

Sites

Density

7.2360

g/cm³

Volume

210.39

Å³

Cell a

7.8317

Cell b

7.8549

Cell c

5.5696

α Angle

68.98

β Angle

69.43

γ Angle

41.59

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.05	6.7829	1.1	(1,1,0)
17.21	5.1520	3.4	(1,0,0)
22.44	3.9614	27.0	(0,1,1)
26.28	3.3914	32.5	(2,2,0)
26.28	3.3908	65.1	(0,1,-1)
34.82	2.5763	33.4	(2,3,1)
34.82	2.5763	33.4	(2,1,-1)
34.83	2.5760	100.0	(2,0,0)
34.83	2.5760	33.3	(0,0,2)
45.81	1.9807	20.3	(0,2,2)
46.38	1.9579	39.3	(2,3,-1)
46.39	1.9575	19.6	(2,0,2)
52.11	1.7552	3.2	(2,4,0)
52.11	1.7552	9.5	(4,4,2)
52.12	1.7550	3.2	(2,-1,1)
52.12	1.7550	3.2	(2,1,3)
53.58	1.7104	4.7	(2,4,2)
53.58	1.7104	4.7	(2,0,-2)
53.58	1.7103	4.7	(0,3,1)
53.58	1.7103	14.2	(2,-1,-1)
54.08	1.6957	4.7	(4,4,0)
54.09	1.6954	9.3	(0,2,-2)
59.28	1.5589	14.3	(4,5,1)
59.29	1.5586	7.1	(0,3,-1)

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Energy Properties

Formation Energy/atom

-0.71769

eV/atom

Energy/atom

-18.07698

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0770

eV/atom

Volume/atom

17.53

Å³

c/a Ratio

0.7112

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

2.4982

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.882%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3005

smaller = more stable mixing

VEC

7.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.348

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246896

Reference Citation

The crystal structure and related material properties of Tm4BeCuSi6 were obtained from the Materials Project database (MP-ID: mp-3246896, 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

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Raw CIF Data

# generated using pymatgen
data_Tm4BeCuSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83165572
_cell_length_b   7.85490766
_cell_length_c   5.56958721
_cell_angle_alpha   68.97975773
_cell_angle_beta   69.42697668
_cell_angle_gamma   41.59326115
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4BeCuSi6
_chemical_formula_sum   'Tm4 Be1 Cu1 Si6'
_cell_volume   210.39151770
_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  0.25112871  0.25112871  0.24887029  1.0
  Tm  Tm1  1  0.74400581  0.25376026  0.25599419  1.0
  Tm  Tm2  1  0.25376126  0.74400581  0.74623874  1.0
  Tm  Tm3  1  0.75112871  0.75112871  0.74887129  1.0
  Be  Be4  1  0.83347806  0.83347806  0.16652194  1.0
  Cu  Cu5  1  0.16666329  0.16666429  0.83333671  1.0
  Si  Si6  1  0.32837201  0.84111383  0.15888717  1.0
  Si  Si7  1  0.15358468  0.67437734  0.32562366  1.0
  Si  Si8  1  0.67182783  0.67182783  0.32817317  1.0
  Si  Si9  1  0.33055845  0.33055845  0.66944255  1.0
  Si  Si10  1  0.84111383  0.32837201  0.67162799  1.0
  Si  Si11  1  0.67437634  0.15358568  0.84641532  1.0

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