Tb3BC2N

高熵材料 HEA

MP-ID: mp-3295450 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tb3BC2N

MP-ID

mp-3295450

Elements

Sites

Density

8.4679

g/cm³

Volume

206.14

Å³

Cell a

3.6024

Cell b

3.6024

Cell c

15.8850

α Angle

90.00

β Angle

90.00

γ Angle

90.04

Space Group

Cmcm

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
11.14	7.9425	10.7	(0,0,2)
22.39	3.9713	5.1	(0,0,4)
24.71	3.6024	6.2	(1,0,0)
24.71	3.6024	6.2	(0,1,0)
27.18	3.2807	20.9	(1,0,2)
27.18	3.2807	20.9	(0,1,2)
30.00	2.9785	2.2	(1,0,3)
33.59	2.6682	100.0	(1,0,4)
33.86	2.6475	23.2	(0,0,6)
35.22	2.5481	32.7	(1,-1,0)
35.24	2.5465	34.8	(1,1,0)
35.69	2.5159	2.3	(1,-1,1)
37.05	2.4263	1.2	(1,-1,2)
37.07	2.4249	1.3	(1,1,2)
42.14	2.1446	1.9	(1,-1,4)
42.16	2.1436	2.0	(1,1,4)
42.37	2.1333	1.1	(1,0,6)
45.69	1.9856	7.5	(0,0,8)
49.66	1.8359	14.5	(1,-1,6)
49.68	1.8353	15.5	(1,1,6)
50.68	1.8012	11.4	(2,0,0)
50.68	1.8012	11.4	(0,2,0)
54.12	1.6947	1.2	(1,-1,7)
58.44	1.5793	2.4	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.99638

eV/atom

Energy/atom

-19.57479

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.5748

eV/atom

Volume/atom

14.72

Å³

c/a Ratio

4.4096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0082

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.571

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

2.2325

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7634

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.154

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295450

Reference Citation

The crystal structure and related material properties of Tb3BC2N were obtained from the Materials Project database (MP-ID: mp-3295450, 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_Tb3BC2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60239635
_cell_length_b   3.60239547
_cell_length_c   15.88504225
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.03635414
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3BC2N
_chemical_formula_sum   'Tb6 B2 C4 N2'
_cell_volume   206.14422300
_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  0.52026949  0.47972851  0.10498262  1.0
  Tb  Tb1  1  0.02034454  0.97965346  0.25000000  1.0
  Tb  Tb2  1  0.52026949  0.47972851  0.39501738  1.0
  Tb  Tb3  1  0.47972851  0.52026949  0.60498262  1.0
  Tb  Tb4  1  0.97965346  0.02034454  0.75000000  1.0
  Tb  Tb5  1  0.47972851  0.52026949  0.89501738  1.0
  B  B6  1  0.00000000  0.00000000  0.00000000  1.0
  B  B7  1  0.00000000  0.00000000  0.50000000  1.0
  C  C8  1  0.01788453  0.98211447  0.09303522  1.0
  C  C9  1  0.01788453  0.98211447  0.40696478  1.0
  C  C10  1  0.98211447  0.01788453  0.59303522  1.0
  C  C11  1  0.98211447  0.01788453  0.90696378  1.0
  N  N12  1  0.52201423  0.47798377  0.25000000  1.0
  N  N13  1  0.47798377  0.52201423  0.75000000  1.0

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