Tb3PaNiB14

高熵材料 HEA

MP-ID: mp-3293683 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb3PaNiB14

MP-ID

mp-3293683

Elements

Sites

Density

7.7276

g/cm³

Volume

394.47

Å³

Cell a

7.2351

Cell b

7.2365

Cell c

7.5343

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.75	7.5343	4.9	(0,0,1)
12.23	7.2365	3.7	(0,1,0)
16.99	5.2191	3.8	(0,1,1)
23.62	3.7671	100.0	(0,0,2)
24.60	3.6183	23.3	(0,2,0)
24.61	3.6175	23.6	(2,0,0)
26.68	3.3415	1.3	(0,1,2)
27.35	3.2611	1.3	(2,0,1)
27.56	3.2362	32.2	(1,-2,0)
27.56	3.2361	33.2	(1,2,0)
27.57	3.2358	33.7	(2,-1,0)
27.57	3.2357	32.6	(2,1,0)
29.44	3.0335	1.0	(1,1,2)
30.05	2.9735	1.4	(1,-2,1)
30.05	2.9734	6.8	(1,2,1)
30.06	2.9732	7.2	(2,-1,1)
30.06	2.9731	1.8	(2,1,1)
34.37	2.6095	28.9	(0,2,2)
34.37	2.6093	29.1	(2,0,2)
35.08	2.5583	9.4	(2,-2,0)
35.08	2.5582	9.3	(2,2,0)
36.61	2.4548	37.5	(1,-2,2)
36.61	2.4547	38.7	(1,2,2)
36.61	2.4546	39.1	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.67494

eV/atom

Energy/atom

-15.69420

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6942

eV/atom

Volume/atom

10.38

Å³

c/a Ratio

1.0414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.737

Element Family

Metalloid-Nonmetal

Solute Fraction

0.263

Interstitial Fraction

0.737

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8264

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8707

J/mol·K

Ω Parameter

1.9275

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.899%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3493

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.756

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5961

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293683

Reference Citation

The crystal structure and related material properties of Tb3PaNiB14 were obtained from the Materials Project database (MP-ID: mp-3293683, 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_Tb3PaNiB14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23506327
_cell_length_b   7.23651983
_cell_length_c   7.53426730
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00365232
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3PaNiB14
_chemical_formula_sum   'Tb6 Pa2 Ni2 B28'
_cell_volume   394.46921233
_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  0.33320882  0.80771323  0.00000000  1.0
  Tb  Tb1  1  0.69345494  0.16866434  0.50000000  1.0
  Tb  Tb2  1  0.30709503  0.83272049  0.50000000  1.0
  Tb  Tb3  1  0.80838344  0.66634216  0.00000000  1.0
  Tb  Tb4  1  0.83245237  0.69346609  0.50000000  1.0
  Tb  Tb5  1  0.16768714  0.30704112  0.50000000  1.0
  Pa  Pa6  1  0.19378324  0.32837067  0.00000000  1.0
  Pa  Pa7  1  0.67077289  0.19305985  0.00000000  1.0
  Ni  Ni8  1  0.99898879  0.99870367  0.00000000  1.0
  Ni  Ni9  1  0.49972427  0.50147537  0.50000000  1.0
  B  B10  1  0.17296502  0.03972097  0.23139226  1.0
  B  B11  1  0.96101663  0.17241534  0.23246796  1.0
  B  B12  1  0.03964906  0.82529910  0.23067337  1.0
  B  B13  1  0.67389890  0.46122378  0.26807203  1.0
  B  B14  1  0.32605556  0.54023934  0.26859040  1.0
  B  B15  1  0.82537012  0.96057879  0.23211944  1.0
  B  B16  1  0.53968273  0.67449743  0.27029796  1.0
  B  B17  1  0.46043730  0.32705443  0.26729048  1.0
  B  B18  1  0.82537012  0.96057879  0.76788056  1.0
  B  B19  1  0.03964906  0.82529910  0.76932663  1.0
  B  B20  1  0.96101663  0.17241534  0.76753204  1.0
  B  B21  1  0.32605556  0.54023934  0.73140960  1.0
  B  B22  1  0.67389890  0.46122378  0.73192797  1.0
  B  B23  1  0.17296502  0.03972097  0.76860774  1.0
  B  B24  1  0.46043730  0.32705443  0.73270952  1.0
  B  B25  1  0.53968273  0.67449743  0.72970204  1.0
  B  B26  1  0.08939878  0.58894130  0.24546578  1.0
  B  B27  1  0.40973607  0.09114126  0.24249737  1.0
  B  B28  1  0.58907727  0.91159648  0.24733400  1.0
  B  B29  1  0.90988401  0.40944412  0.24408104  1.0
  B  B30  1  0.90988401  0.40944412  0.75591896  1.0
  B  B31  1  0.58907727  0.91159648  0.75266600  1.0
  B  B32  1  0.40973607  0.09114126  0.75750263  1.0
  B  B33  1  0.08939878  0.58894130  0.75453422  1.0
  B  B34  1  0.00031653  0.99751371  0.39039215  1.0
  B  B35  1  0.49973608  0.50155695  0.11044716  1.0
  B  B36  1  0.00031653  0.99751371  0.60960785  1.0
  B  B37  1  0.49973608  0.50155695  0.88955284  1.0

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