TbYbCuSe3

High-Entropy Materials HEA

MP-ID: mp-3252237 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbYbCuSe3

MP-ID

mp-3252237

Elements

Sites

Density

7.6775

g/cm³

Volume

273.55

Å³

Cell a

6.7818

Cell b

6.7818

Cell c

10.6329

α Angle

90.00

β Angle

90.00

γ Angle

145.99

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
13.65	6.4852	4.8	(1,-1,0)
16.01	5.5367	3.9	(1,-1,1)
16.68	5.3165	5.6	(0,0,2)
21.61	4.1115	55.3	(1,-1,2)
23.45	3.7936	5.0	(1,0,0)
24.92	3.5730	6.5	(1,0,1)
27.51	3.2426	13.5	(2,-2,0)
28.70	3.1101	23.4	(1,-1,3)
28.78	3.1016	5.4	(2,-2,1)
28.91	3.0880	11.1	(1,0,2)
30.58	2.9230	24.9	(2,-1,0)
31.75	2.8185	100.0	(2,-1,1)
32.34	2.7683	4.7	(2,-2,2)
33.72	2.6582	41.2	(0,0,4)
34.64	2.5898	48.0	(1,0,3)
35.03	2.5614	93.3	(2,-1,2)
36.53	2.4596	3.6	(1,-1,4)
39.98	2.2551	26.7	(2,-1,3)
41.48	2.1770	19.0	(1,0,4)
41.60	2.1711	2.7	(3,-2,0)
42.50	2.1272	11.9	(3,-2,1)
42.68	2.1184	1.3	(3,-3,1)
44.05	2.0558	29.2	(2,-2,4)
44.85	2.0207	1.2	(1,-1,5)

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Energy Properties

Formation Energy/atom

-1.49435

eV/atom

Energy/atom

-21.75057

eV/atom

Energy above Hull

0.3179

eV/atom

Uncorrected Energy

-21.7506

eV/atom

Volume/atom

22.80

Å³

c/a Ratio

1.5679

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6490

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252237

Reference Citation

The crystal structure and related material properties of TbYbCuSe3 were obtained from the Materials Project database (MP-ID: mp-3252237, 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_TbYbCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78176911
_cell_length_b   6.78176896
_cell_length_c   10.63293670
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.98732718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYbCuSe3
_chemical_formula_sum   'Tb2 Yb2 Cu2 Se6'
_cell_volume   273.55411263
_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
  Tb  Tb0  1  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb1  1  0.00000000  0.00000000  0.50000000  1.0
  Yb  Yb2  1  0.24181108  0.75818992  0.25000000  1.0
  Yb  Yb3  1  0.75818992  0.24181108  0.75000000  1.0
  Cu  Cu4  1  0.52617547  0.47382553  0.25000000  1.0
  Cu  Cu5  1  0.47382553  0.52617547  0.75000000  1.0
  Se  Se6  1  0.64511747  0.35488353  0.07446046  1.0
  Se  Se7  1  0.91072096  0.08928004  0.25000000  1.0
  Se  Se8  1  0.64511747  0.35488353  0.42553954  1.0
  Se  Se9  1  0.35488353  0.64511747  0.57445946  1.0
  Se  Se10  1  0.08928004  0.91072096  0.75000000  1.0
  Se  Se11  1  0.35488353  0.64511747  0.92554054  1.0

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