Tb2Er3Bi2Ru

高熵材料 HEA

MP-ID: mp-3294436 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Tb2Er3Bi2Ru

MP-ID

mp-3294436

Elements

Sites

Density

10.0663

g/cm³

Volume

883.31

Å³

Cell a

7.9723

Cell b

8.9397

Cell c

12.3938

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
14.89	5.9500	1.4	(1,1,0)
18.13	4.8927	1.8	(1,0,2)
19.86	4.4699	2.2	(0,2,0)
22.30	3.9862	6.7	(2,0,0)
23.44	3.7947	1.9	(2,0,1)
23.93	3.7192	1.8	(1,2,1)
24.27	3.6680	8.2	(1,0,3)
25.50	3.4930	4.0	(2,1,1)
27.02	3.3000	12.6	(1,2,2)
28.43	3.1390	2.7	(2,1,2)
28.81	3.0985	1.4	(0,0,4)
30.91	2.8928	100.0	(2,2,1)
30.96	2.8880	56.9	(1,0,4)
31.18	2.8686	18.0	(2,0,3)
31.55	2.8355	96.8	(1,2,3)
32.07	2.7913	13.0	(1,3,0)
32.58	2.7482	5.4	(1,1,4)
32.89	2.7231	2.3	(1,3,1)
33.36	2.6855	2.6	(0,3,2)
33.41	2.6820	50.1	(2,2,2)
34.52	2.5984	22.7	(3,0,1)
35.23	2.5473	1.9	(3,1,0)
35.24	2.5465	23.1	(0,2,4)
35.27	2.5450	6.3	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.73725

eV/atom

Energy/atom

-39.06953

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.0695

eV/atom

Volume/atom

27.60

Å³

c/a Ratio

1.5546

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0715

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

5.1221

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4402

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfllc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294436

Reference Citation

The crystal structure and related material properties of Tb2Er3Bi2Ru were obtained from the Materials Project database (MP-ID: mp-3294436, 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_Tb2Er3Bi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97229030
_cell_length_b   8.93970817
_cell_length_c   12.39379494
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Er3Bi2Ru
_chemical_formula_sum   'Tb8 Er12 Bi8 Ru4'
_cell_volume   883.30513015
_cell_formula_units_Z   4
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  0.65713947  0.75000000  0.70399190  1.0
  Tb  Tb1  1  0.34286053  0.25000000  0.29600810  1.0
  Tb  Tb2  1  0.15713947  0.25000000  0.79600810  1.0
  Tb  Tb3  1  0.84286053  0.75000000  0.20399190  1.0
  Tb  Tb4  1  0.12257157  0.75000000  0.81196024  1.0
  Tb  Tb5  1  0.87742843  0.25000000  0.18803976  1.0
  Tb  Tb6  1  0.62257157  0.25000000  0.68803976  1.0
  Tb  Tb7  1  0.37742843  0.75000000  0.31196024  1.0
  Er  Er8  1  0.55640399  0.75000000  0.99582923  1.0
  Er  Er9  1  0.44359601  0.25000000  0.00417077  1.0
  Er  Er10  1  0.05640399  0.25000000  0.50417077  1.0
  Er  Er11  1  0.94359601  0.75000000  0.49582923  1.0
  Er  Er12  1  0.82626879  0.46029840  0.93436530  1.0
  Er  Er13  1  0.17373121  0.53970160  0.06563470  1.0
  Er  Er14  1  0.32626879  0.53970160  0.56563470  1.0
  Er  Er15  1  0.17373121  0.96029840  0.06563470  1.0
  Er  Er16  1  0.67373121  0.46029840  0.43436530  1.0
  Er  Er17  1  0.82626879  0.03970160  0.93436530  1.0
  Er  Er18  1  0.67373121  0.03970160  0.43436530  1.0
  Er  Er19  1  0.32626879  0.96029840  0.56563470  1.0
  Bi  Bi20  1  0.93417672  0.00692643  0.67091544  1.0
  Bi  Bi21  1  0.06582328  0.99307357  0.32908456  1.0
  Bi  Bi22  1  0.43417672  0.99307357  0.82908456  1.0
  Bi  Bi23  1  0.06582328  0.50692643  0.32908456  1.0
  Bi  Bi24  1  0.56582328  0.00692643  0.17091544  1.0
  Bi  Bi25  1  0.93417672  0.49307357  0.67091544  1.0
  Bi  Bi26  1  0.56582328  0.49307357  0.17091544  1.0
  Bi  Bi27  1  0.43417672  0.50692643  0.82908456  1.0
  Ru  Ru28  1  0.93045798  0.75000000  0.99171526  1.0
  Ru  Ru29  1  0.06954202  0.25000000  0.00828474  1.0
  Ru  Ru30  1  0.43045798  0.25000000  0.50828474  1.0
  Ru  Ru31  1  0.56954202  0.75000000  0.49171526  1.0

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