Ta36B4C35

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1006594 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ta36B4C35

MP-ID

mp-1006594

Elements

Sites

Density

13.2933

g/cm³

Volume

871.63

Å³

Cell a

3.1652

Cell b

3.1652

Cell c

100.4624

α Angle

89.99

β Angle

89.99

γ Angle

60.00

Space Group

Point Group

Crystal System

Monoclinic

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 21)

2θ	d (Å)	I	hkl
0.88	100.4624	100.0	(0,0,0,1)
1.76	50.2312	21.2	(0,0,0,2)
2.64	33.4875	9.0	(0,0,0,3)
3.52	25.1156	4.6	(0,0,0,4)
4.40	20.0925	2.4	(0,0,0,5)
5.28	16.7437	1.5	(0,0,0,6)
34.72	2.5836	5.3	(1,1,-2,13)
34.73	2.5833	10.6	(1,0,-1,-13)
34.83	2.5760	5.2	(0,0,0,39)
40.34	2.2358	8.7	(1,0,-1,26)
40.35	2.2354	4.3	(1,1,-2,-26)
58.30	1.5826	1.5	(1,-1,0,0)
58.30	1.5826	3.0	(2,1,-3,0)
58.44	1.5793	1.4	(1,1,-2,52)
58.45	1.5791	2.8	(1,0,-1,-52)
69.67	1.3495	1.5	(2,0,-2,13)
69.73	1.3486	1.5	(2,1,-3,39)
69.74	1.3485	1.4	(1,-1,0,39)
69.75	1.3483	1.4	(2,1,-3,-39)
69.86	1.3464	1.3	(1,0,-1,65)
73.29	1.2917	1.5	(2,0,-2,-26)

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Energy Properties

Formation Energy/atom

-0.56221

eV/atom

Energy/atom

-28.92014

eV/atom

Energy above Hull

0.0950

eV/atom

Uncorrected Energy

-10.8381

eV/atom

Volume/atom

11.62

Å³

c/a Ratio

31.7401

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

Ta · 0.480

Element Family

5d-TM

Solute Fraction

0.520

Interstitial Fraction

0.520

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8643

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1858

J/mol·K

Ω Parameter

0.2535

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5108

smaller = more stable mixing

VEC

4.427

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-98.885

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7867

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (1)

aaaebexm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006594

Reference Citation

The crystal structure and related material properties of Ta36B4C35 were obtained from the Materials Project database (MP-ID: mp-1006594, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ta36B4C35
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16516204
_cell_length_b   3.16516204
_cell_length_c   100.46237217
_cell_angle_alpha   89.98753867
_cell_angle_beta   89.98753867
_cell_angle_gamma   60.00121154
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta36B4C35
_chemical_formula_sum   'Ta36 B4 C35'
_cell_volume   871.62814506
_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
  Ta  Ta0  1  0.99942500  0.99942500  0.92356100  1.0
  Ta  Ta1  1  0.33348900  0.33348900  0.87333100  1.0
  Ta  Ta2  1  0.66669800  0.66669800  0.89921700  1.0
  Ta  Ta3  1  0.00013900  0.00013900  0.84750600  1.0
  Ta  Ta4  1  0.66698700  0.66698700  0.82128900  1.0
  Ta  Ta5  1  0.33356200  0.33356200  0.79554500  1.0
  Ta  Ta6  1  0.66690200  0.66690200  0.74381700  1.0
  Ta  Ta7  1  0.00031700  0.00031700  0.76957000  1.0
  Ta  Ta8  1  0.33353900  0.33353900  0.71801900  1.0
  Ta  Ta9  1  0.00020700  0.00020700  0.69235200  1.0
  Ta  Ta10  1  0.66671900  0.66671900  0.66664900  1.0
  Ta  Ta11  1  0.99999400  0.99999400  0.61533500  1.0
  Ta  Ta12  1  0.33328500  0.33328500  0.64102800  1.0
  Ta  Ta13  1  0.33336300  0.33336300  0.56405200  1.0
  Ta  Ta14  1  0.66665800  0.66665800  0.58971500  1.0
  Ta  Ta15  1  0.00010000  0.00010000  0.53845500  1.0
  Ta  Ta16  1  0.33345100  0.33345100  0.48725600  1.0
  Ta  Ta17  1  0.66671200  0.66671200  0.51282800  1.0
  Ta  Ta18  1  0.66683800  0.66683800  0.43606300  1.0
  Ta  Ta19  1  0.00002400  0.00002400  0.46166500  1.0
  Ta  Ta20  1  0.33364300  0.33364300  0.41044200  1.0
  Ta  Ta21  1  0.66687400  0.66687400  0.35935300  1.0
  Ta  Ta22  1  0.00022500  0.00022500  0.38478300  1.0
  Ta  Ta23  1  0.00009700  0.00009700  0.30824900  1.0
  Ta  Ta24  1  0.33354700  0.33354700  0.33385900  1.0
  Ta  Ta25  1  0.33320300  0.33320300  0.25615200  1.0
  Ta  Ta26  1  0.66683600  0.66683600  0.28243100  1.0
  Ta  Ta27  1  0.99993500  0.99993500  0.23031300  1.0
  Ta  Ta28  1  0.66634700  0.66634700  0.20455600  1.0
  Ta  Ta29  1  0.33350300  0.33350300  0.17888900  1.0
  Ta  Ta30  1  0.66744900  0.66744900  0.12738200  1.0
  Ta  Ta31  1  0.99959500  0.99959500  0.15309500  1.0
  Ta  Ta32  1  0.33271400  0.33271400  0.10151700  1.0
  Ta  Ta33  1  0.00263800  0.00263800  0.07544800  1.0
  Ta  Ta34  1  0.33747300  0.33747300  0.02324600  1.0
  Ta  Ta35  1  0.66904200  0.66904200  0.04946100  1.0
  B  B36  1  0.00075500  0.00075500  0.94628000  1.0
  B  B37  1  0.00002200  0.00002200  0.26929100  1.0
  B  B38  1  0.00456900  0.00456900  0.03586700  1.0
  B  B39  1  0.65755100  0.65755100  0.00288300  1.0
  C  C40  1  0.31950400  0.31950400  0.00252400  1.0
  C  C41  1  0.66737700  0.66737700  0.94503500  1.0
  C  C42  1  0.33295500  0.33295500  0.91237400  1.0
  C  C43  1  0.00013300  0.00013300  0.88610100  1.0
  C  C44  1  0.66682100  0.66682100  0.86055200  1.0
  C  C45  1  0.33352600  0.33352600  0.83450000  1.0
  C  C46  1  0.00021400  0.00021400  0.80842900  1.0
  C  C47  1  0.66700400  0.66700400  0.78253100  1.0
  C  C48  1  0.33365600  0.33365600  0.75669600  1.0
  C  C49  1  0.00021200  0.00021200  0.73090100  1.0
  C  C50  1  0.66682000  0.66682000  0.70517600  1.0
  C  C51  1  0.33351100  0.33351100  0.67949000  1.0
  C  C52  1  0.99994100  0.99994100  0.65383400  1.0
  C  C53  1  0.66670300  0.66670300  0.62817300  1.0
  C  C54  1  0.33327600  0.33327600  0.60253500  1.0
  C  C55  1  0.00002500  0.00002500  0.57687700  1.0
  C  C56  1  0.66673600  0.66673600  0.55126300  1.0
  C  C57  1  0.33344300  0.33344300  0.52564600  1.0
  C  C58  1  0.00008000  0.00008000  0.50004000  1.0
  C  C59  1  0.66676800  0.66676800  0.47445300  1.0
  C  C60  1  0.33338500  0.33338500  0.44885100  1.0
  C  C61  1  0.00024100  0.00024100  0.42324400  1.0
  C  C62  1  0.66699100  0.66699100  0.39763900  1.0
  C  C63  1  0.33356000  0.33356000  0.37208700  1.0
  C  C64  1  0.00021400  0.00021400  0.34656400  1.0
  C  C65  1  0.66682000  0.66682000  0.32105100  1.0
  C  C66  1  0.33349000  0.33349000  0.29553700  1.0
  C  C67  1  0.66651000  0.66651000  0.24305000  1.0
  C  C68  1  0.33310100  0.33310100  0.21746300  1.0
  C  C69  1  0.99992900  0.99992900  0.19175500  1.0
  C  C70  1  0.66662800  0.66662800  0.16602400  1.0
  C  C71  1  0.33356200  0.33356200  0.14021100  1.0
  C  C72  1  0.00009000  0.00009000  0.11439700  1.0
  C  C73  1  0.66764500  0.66764500  0.08848400  1.0
  C  C74  1  0.33591700  0.33591700  0.06268600  1.0

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