TbCo2B2C

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-1024963 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

TbCo2B2C

MP-ID

mp-1024963

Elements

Sites

Density

7.9624

g/cm³

Volume

64.74

Å³

Cell a

5.7199

Cell b

5.7199

Cell c

5.7199

α Angle

143.85

β Angle

143.85

γ Angle

52.05

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 20)

2θ	d (Å)	I	hkl
17.25	5.1400	3.4	(1,1,-1)
26.57	3.3547	64.6	(1,0,-1)
34.91	2.5700	34.2	(2,2,-2)
35.78	2.5095	2.9	(1,-1,0)
36.45	2.4651	40.9	(2,1,-2)
39.98	2.2551	100.0	(2,0,-1)
51.36	1.7790	13.4	(3,2,-3)
51.50	1.7745	26.3	(1,-1,1)
58.88	1.5686	15.7	(2,-1,-1)
63.73	1.4602	22.6	(3,1,-3)
64.73	1.4402	15.4	(3,0,-2)
66.03	1.4150	23.4	(4,2,-3)
69.24	1.3570	4.5	(4,3,-4)
73.73	1.2850	4.1	(4,4,-4)
75.70	1.2564	8.6	(4,1,-3)
75.82	1.2547	7.9	(2,-2,0)
81.99	1.1752	3.1	(2,-1,-2)
86.27	1.1275	9.6	(4,0,-2)
87.17	1.1182	3.5	(3,0,-3)
89.35	1.0965	19.0	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.43033

eV/atom

Energy/atom

-7.34608

eV/atom

Energy above Hull

0.0252

eV/atom

Uncorrected Energy

-7.3461

eV/atom

Volume/atom

10.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2864

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004420

μB/Å³

Elastic Properties

K_VRH

171.359

GPa

G_VRH

66.442

GPa

Young's Modulus E

176.513

GPa

Poisson Ratio ν

0.328

Pugh Ratio K/G

2.579

Vickers Hardness Est.

4.687

GPa

Ductility

Brittle

Anisotropy

1.361

Lame λ

127.064

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3610

Homogeneous Poisson ν

0.3280

Debye Temperature

554.0

Sound Velocity

3,238.4

m/s

Homogeneity

0.3280

Related Tasks

Related computation task IDs (5)

aaadomzj aaadweac aaadxxfm aaaepnmj aaafbmld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024963

Reference Citation

The crystal structure and related material properties of TbCo2B2C were obtained from the Materials Project database (MP-ID: mp-1024963, 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_TbCo2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71986895
_cell_length_b   5.71986895
_cell_length_c   5.71986895
_cell_angle_alpha   143.85377288
_cell_angle_beta   143.85377288
_cell_angle_gamma   52.04600908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCo2B2C
_chemical_formula_sum   'Tb1 Co2 B2 C1'
_cell_volume   64.73839321
_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  0.50000000  0.50000000  0.00000000  1.0
  Co  Co1  1  0.25000000  0.75000000  0.50000000  1.0
  Co  Co2  1  0.75000000  0.25000000  0.50000000  1.0
  B  B3  1  0.14610700  0.14610700  0.00000000  1.0
  B  B4  1  0.85389300  0.85389300  0.00000000  1.0
  C  C5  1  0.00000000  0.00000000  0.00000000  1.0

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