TmNb2(SbRh)3

High-Entropy Materials HEA

MP-ID: mp-3296083 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

TmNb2(SbRh)3

MP-ID

mp-3296083

Elements

Sites

Density

9.2513

g/cm³

Volume

369.30

Å³

Cell a

7.6688

Cell b

7.6687

Cell c

7.6876

α Angle

99.58

β Angle

99.58

γ Angle

119.98

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
13.94	6.3529	2.5	(1,0,0)
13.94	6.3528	2.5	(0,1,0)
18.12	4.8967	1.7	(1,-1,-1)
18.12	4.8967	1.7	(1,-1,1)
24.46	3.6392	1.3	(1,0,-2)
24.46	3.6392	1.3	(0,1,-2)
24.56	3.6247	34.7	(0,0,2)
24.61	3.6171	36.7	(1,1,0)
24.62	3.6163	36.2	(2,-1,-1)
24.62	3.6162	36.3	(1,-2,1)
27.16	3.2835	1.9	(2,0,-1)
27.16	3.2834	1.9	(0,2,-1)
28.48	3.1345	40.5	(1,1,-2)
28.49	3.1334	41.1	(2,-1,1)
28.49	3.1334	41.1	(1,-2,-1)
29.59	3.0187	1.6	(2,-2,-1)
29.59	3.0187	1.6	(2,-2,1)
31.80	2.8141	1.8	(0,1,2)
31.80	2.8141	1.8	(1,0,2)
36.02	2.4935	1.3	(3,-2,0)
36.02	2.4935	1.3	(2,-3,0)
37.92	2.3728	1.1	(2,1,-2)
37.92	2.3728	1.1	(1,2,-2)
40.68	2.2178	100.0	(2,-1,-3)

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Energy Properties

Formation Energy/atom

-0.77067

eV/atom

Energy/atom

-26.78365

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.7837

eV/atom

Volume/atom

20.52

Å³

c/a Ratio

1.0025

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

4.4497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3481

smaller = more stable mixing

VEC

7.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.555

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296083

Reference Citation

The crystal structure and related material properties of TmNb2(SbRh)3 were obtained from the Materials Project database (MP-ID: mp-3296083, 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_TmNb2(SbRh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66879404
_cell_length_b   7.66873741
_cell_length_c   7.68760972
_cell_angle_alpha   99.58146942
_cell_angle_beta   99.58213274
_cell_angle_gamma   119.97716870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmNb2(SbRh)3
_chemical_formula_sum   'Tm2 Nb4 Sb6 Rh6'
_cell_volume   369.30389320
_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  0.83507770  0.66873768  0.00301777  1.0
  Tm  Tm1  1  0.66874112  0.83507126  0.50302137  1.0
  Nb  Nb2  1  0.33177653  0.16387888  0.49878321  1.0
  Nb  Nb3  1  0.00117408  0.49884743  0.49902909  1.0
  Nb  Nb4  1  0.16387310  0.33178396  0.99878351  1.0
  Nb  Nb5  1  0.49885305  0.00117047  0.99902224  1.0
  Sb  Sb6  1  0.25499958  0.74728512  0.24457926  1.0
  Sb  Sb7  1  0.57967767  0.41809827  0.24763628  1.0
  Sb  Sb8  1  0.91435314  0.08266771  0.25541880  1.0
  Sb  Sb9  1  0.74727788  0.25499906  0.74456134  1.0
  Sb  Sb10  1  0.41808726  0.57966849  0.74761944  1.0
  Sb  Sb11  1  0.08265543  0.91434556  0.75541442  1.0
  Rh  Rh12  1  0.62130980  0.13535206  0.36801182  1.0
  Rh  Rh13  1  0.27837269  0.44449047  0.37060839  1.0
  Rh  Rh14  1  0.98000654  0.79393814  0.38795723  1.0
  Rh  Rh15  1  0.13530792  0.62125398  0.86797454  1.0
  Rh  Rh16  1  0.44448262  0.27839852  0.87061729  1.0
  Rh  Rh17  1  0.79397188  0.98001594  0.88794501  1.0

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