Tm2Nb3(SiGe)2

High-Entropy Materials HEA

MP-ID: mp-3295880 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Tm2Nb3(SiGe)2

MP-ID

mp-3295880

Elements

Sites

Density

8.3423

g/cm³

Volume

325.66

Å³

Cell a

7.0424

Cell b

6.9006

Cell c

7.1031

α Angle

70.64

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
13.21	6.7014	12.6	(0,0,1)
18.27	4.8547	16.9	(1,0,1)
20.02	4.4356	6.9	(1,1,1)
25.29	3.5212	2.8	(2,0,0)
26.17	3.4051	7.0	(0,2,1)
26.60	3.3507	19.1	(0,0,2)
27.40	3.2551	4.0	(0,2,0)
28.57	3.1245	3.3	(1,1,2)
28.64	3.1171	1.0	(2,0,1)
28.83	3.0972	19.3	(2,1,0)
29.13	3.0656	36.4	(1,2,1)
29.52	3.0257	23.5	(1,0,2)
29.81	2.9973	37.8	(2,1,1)
30.25	2.9548	23.7	(1,2,0)
31.33	2.8554	4.2	(0,2,2)
33.74	2.6564	38.3	(2,1,-1)
33.88	2.6461	41.3	(1,2,2)
34.39	2.6078	8.1	(0,2,-1)
36.26	2.4775	96.2	(2,1,2)
36.29	2.4752	54.0	(1,1,-2)
36.72	2.4478	54.3	(2,2,1)
36.75	2.4455	100.0	(1,2,-1)
37.04	2.4273	66.7	(2,0,2)
40.18	2.2441	3.3	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.86187

eV/atom

Energy/atom

-21.94363

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9436

eV/atom

Volume/atom

18.09

Å³

c/a Ratio

1.0086

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

Nb · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3689

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3812

J/mol·K

Ω Parameter

1.2641

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.009%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2796

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.689

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9875

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295880

Reference Citation

The crystal structure and related material properties of Tm2Nb3(SiGe)2 were obtained from the Materials Project database (MP-ID: mp-3295880, 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_Tm2Nb3(SiGe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04240885
_cell_length_b   6.90054732
_cell_length_c   7.10310633
_cell_angle_alpha   70.63747993
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Nb3(SiGe)2
_chemical_formula_sum   'Tm4 Nb6 Si4 Ge4'
_cell_volume   325.66212677
_cell_formula_units_Z   2
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  0.32622346  0.56243470  0.80720830  1.0
  Tm  Tm1  1  0.82622346  0.93756530  0.19279170  1.0
  Tm  Tm2  1  0.67377654  0.43756530  0.19279170  1.0
  Tm  Tm3  1  0.17377654  0.06243470  0.80720830  1.0
  Nb  Nb4  1  0.50000000  0.00000000  0.50000000  1.0
  Nb  Nb5  1  0.00000000  0.50000000  0.50000000  1.0
  Nb  Nb6  1  0.82382987  0.74621186  0.73917901  1.0
  Nb  Nb7  1  0.32382987  0.75378814  0.26082099  1.0
  Nb  Nb8  1  0.17617013  0.25378814  0.26082099  1.0
  Nb  Nb9  1  0.67617013  0.24621186  0.73917901  1.0
  Si  Si10  1  0.12499807  0.87279687  0.50666996  1.0
  Si  Si11  1  0.62499807  0.62720313  0.49333004  1.0
  Si  Si12  1  0.87500193  0.12720313  0.49333004  1.0
  Si  Si13  1  0.37500193  0.37279687  0.50666996  1.0
  Ge  Ge14  1  0.53612480  0.85394771  0.91892775  1.0
  Ge  Ge15  1  0.03612480  0.64605229  0.08107225  1.0
  Ge  Ge16  1  0.46387520  0.14605229  0.08107225  1.0
  Ge  Ge17  1  0.96387520  0.35394771  0.91892775  1.0

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