Yb4Nb(TcO4)3

High-Entropy Materials HEA

MP-ID: mp-3294597 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Yb4Nb(TcO4)3

MP-ID

mp-3294597

Elements

Sites

Density

9.3050

g/cm³

Volume

226.83

Å³

Cell a

5.3228

Cell b

5.5726

Cell c

7.6476

α Angle

89.70

β Angle

89.55

γ Angle

89.86

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.57	7.6472	1.1	(0,0,1)
20.25	4.3849	2.9	(1,0,1)
20.40	4.3526	1.8	(1,0,-1)
23.08	3.8536	8.2	(1,1,0)
23.14	3.8444	7.5	(1,-1,0)
23.26	3.8236	13.7	(0,0,2)
25.79	3.4542	10.6	(1,1,1)
25.92	3.4377	16.3	(1,-1,1)
25.96	3.4318	12.6	(1,-1,-1)
25.99	3.4286	13.8	(1,1,-1)
32.13	2.7862	74.7	(0,2,0)
32.84	2.7269	100.0	(1,1,2)
33.01	2.7139	89.4	(1,-1,2)
33.08	2.7081	97.6	(1,-1,-2)
33.16	2.7018	90.6	(1,1,-2)
33.68	2.6613	92.4	(2,0,0)
34.19	2.6222	16.4	(0,2,1)
34.31	2.6136	19.7	(0,2,-1)
39.18	2.2993	3.4	(2,1,1)
39.30	2.2924	2.6	(2,-1,1)
39.40	2.2870	3.3	(2,1,-1)
39.42	2.2860	2.8	(2,-1,-1)
39.94	2.2573	3.9	(0,2,2)
40.14	2.2463	1.9	(0,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.65951

eV/atom

Energy/atom

-18.68031

eV/atom

Energy above Hull

0.3282

eV/atom

Uncorrected Energy

-18.6803

eV/atom

Volume/atom

11.34

Å³

c/a Ratio

1.4368

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9972

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294597

Reference Citation

The crystal structure and related material properties of Yb4Nb(TcO4)3 were obtained from the Materials Project database (MP-ID: mp-3294597, 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_Yb4Nb(TcO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32280534
_cell_length_b   5.57255323
_cell_length_c   7.64756442
_cell_angle_alpha   89.70473177
_cell_angle_beta   89.54727863
_cell_angle_gamma   89.85997010
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4Nb(TcO4)3
_chemical_formula_sum   'Yb4 Nb1 Tc3 O12'
_cell_volume   226.82837174
_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
  Yb  Yb0  1  0.98411914  0.43338159  0.75481448  1.0
  Yb  Yb1  1  0.52193976  0.93795875  0.75692257  1.0
  Yb  Yb2  1  0.47806024  0.06204125  0.24307743  1.0
  Yb  Yb3  1  0.01588086  0.56661841  0.24518552  1.0
  Nb  Nb4  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc5  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc6  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.10827170  0.03339666  0.74939430  1.0
  O  O9  1  0.19498562  0.29790421  0.05356546  1.0
  O  O10  1  0.19467269  0.30198020  0.44693851  1.0
  O  O11  1  0.30429600  0.79739582  0.44320513  1.0
  O  O12  1  0.30338695  0.79816328  0.05244270  1.0
  O  O13  1  0.39605979  0.53410656  0.75059463  1.0
  O  O14  1  0.60394021  0.46589344  0.24940537  1.0
  O  O15  1  0.69661305  0.20183672  0.94755730  1.0
  O  O16  1  0.69570400  0.20260418  0.55679487  1.0
  O  O17  1  0.80532731  0.69801980  0.55306149  1.0
  O  O18  1  0.80501438  0.70209579  0.94643454  1.0
  O  O19  1  0.89172830  0.96660334  0.25060570  1.0

Get direct link