Tb5Y5(Bi3C)2

High-Entropy Materials HEA

MP-ID: mp-3296143 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb5Y5(Bi3C)2

MP-ID

mp-3296143

Elements

Sites

Density

8.8713

g/cm³

Volume

471.15

Å³

Cell a

9.1270

Cell b

9.1269

Cell c

6.5303

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

Amm2

Point Group

mm2

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
11.19	7.9049	1.6	(1,0,-1,0)
11.19	7.9049	1.6	(0,1,-1,0)
19.45	4.5641	2.7	(1,1,-2,0)
19.45	4.5635	5.4	(2,-1,-1,0)
19.45	4.5635	5.4	(1,-2,1,0)
22.50	3.9525	6.5	(2,0,-2,0)
22.50	3.9524	6.5	(0,2,-2,0)
22.50	3.9519	2.6	(2,-2,0,0)
23.78	3.7410	13.9	(1,1,-2,1)
23.79	3.7406	21.4	(2,-1,-1,1)
23.79	3.7406	21.4	(1,-2,1,1)
27.31	3.2652	100.0	(0,0,0,2)
29.60	3.0179	7.4	(1,0,-1,2)
29.60	3.0178	7.4	(0,1,-1,2)
29.60	3.0178	5.4	(1,-1,0,2)
29.90	2.9879	10.1	(2,1,-3,0)
29.90	2.9879	10.1	(1,2,-3,0)
29.91	2.9876	9.7	(3,-1,-2,0)
29.91	2.9876	9.7	(1,-3,2,0)
29.91	2.9874	12.4	(3,-2,-1,0)
29.91	2.9874	12.4	(2,-3,1,0)
32.97	2.7170	58.4	(2,1,-3,1)
32.97	2.7170	58.4	(1,2,-3,1)
32.97	2.7168	59.7	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.89302

eV/atom

Energy/atom

-35.81570

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8157

eV/atom

Volume/atom

26.17

Å³

c/a Ratio

0.7155

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0271

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

0.7239

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.090%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5183

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.662

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296143

Reference Citation

The crystal structure and related material properties of Tb5Y5(Bi3C)2 were obtained from the Materials Project database (MP-ID: mp-3296143, 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_Tb5Y5(Bi3C)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12694545
_cell_length_b   9.12692272
_cell_length_c   6.53031143
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99079528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Y5(Bi3C)2
_chemical_formula_sum   'Tb5 Y5 Bi6 C2'
_cell_volume   471.14504493
_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
  Tb  Tb0  1  0.20807423  0.99997511  0.75000000  1.0
  Tb  Tb1  1  0.00000755  0.20808639  0.75000000  1.0
  Tb  Tb2  1  0.20797653  0.20798805  0.25000000  1.0
  Tb  Tb3  1  0.79180993  0.99995818  0.25000000  1.0
  Tb  Tb4  1  0.99998794  0.79182053  0.25000000  1.0
  Y  Y5  1  0.66671339  0.33325871  0.00007228  1.0
  Y  Y6  1  0.33325524  0.66671490  0.00007185  1.0
  Y  Y7  1  0.33325524  0.66671490  0.49992815  1.0
  Y  Y8  1  0.66671339  0.33325871  0.49992772  1.0
  Y  Y9  1  0.79196641  0.79198085  0.75000000  1.0
  Bi  Bi10  1  0.40174517  0.40177619  0.75000000  1.0
  Bi  Bi11  1  0.59848682  0.99977468  0.75000000  1.0
  Bi  Bi12  1  0.99983364  0.59852311  0.75000000  1.0
  Bi  Bi13  1  0.59837954  0.59840805  0.25000000  1.0
  Bi  Bi14  1  0.40158728  0.99998862  0.25000000  1.0
  Bi  Bi15  1  0.00004863  0.40162122  0.25000000  1.0
  C  C16  1  0.00008054  0.00007690  0.00004099  1.0
  C  C17  1  0.00008054  0.00007690  0.49995901  1.0

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