La5(TcB3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293846 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

La5(TcB3)2

MP-ID

mp-3293846

Elements

Sites

Density

6.9532

g/cm³

Volume

228.16

Å³

Cell a

8.9207

Cell b

8.9207

Cell c

8.9207

α Angle

36.80

β Angle

36.80

γ Angle

36.80

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
10.65	8.3070	1.8	(1,1,1)
18.54	4.7863	1.4	(1,0,0)
21.39	4.1535	21.9	(2,2,2)
23.16	3.8404	2.0	(2,1,1)
25.55	3.4859	8.7	(2,2,1)
31.10	2.8755	28.3	(3,2,2)
31.78	2.8158	100.0	(1,0,-1)
32.33	2.7690	4.0	(3,3,3)
34.15	2.6253	7.2	(2,3,3)
34.15	2.6253	14.4	(3,3,2)
38.63	2.3307	13.5	(2,1,3)
38.63	2.3307	27.0	(3,2,1)
41.21	2.1905	1.7	(3,1,1)
43.58	2.0768	6.3	(4,4,4)
45.06	2.0119	10.1	(3,3,1)
45.97	1.9743	4.5	(3,2,4)
45.97	1.9743	9.1	(4,3,2)
47.34	1.9202	5.7	(4,2,2)
47.34	1.9202	2.8	(2,4,2)
51.20	1.7841	3.2	(5,4,4)
52.96	1.7289	2.0	(3,2,0)
54.94	1.6714	5.0	(4,3,5)
54.94	1.6714	10.1	(5,4,3)
56.19	1.6370	7.0	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.44671

eV/atom

Energy/atom

-19.27220

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2722

eV/atom

Volume/atom

17.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9917

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0123

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4165

J/mol·K

Ω Parameter

0.9348

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.033%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4428

smaller = more stable mixing

VEC

3.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.258

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9215

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293846

Reference Citation

The crystal structure and related material properties of La5(TcB3)2 were obtained from the Materials Project database (MP-ID: mp-3293846, 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_La5(TcB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92065169
_cell_length_b   8.92065149
_cell_length_c   8.92065228
_cell_angle_alpha   36.80031983
_cell_angle_beta   36.80032282
_cell_angle_gamma   36.80032059
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5(TcB3)2
_chemical_formula_sum   'La5 Tc2 B6'
_cell_volume   228.16249677
_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
  La  La0  1  0.58230220  0.58230220  0.58230220  1.0
  La  La1  1  0.41769780  0.41769780  0.41769780  1.0
  La  La2  1  0.75043363  0.75043363  0.75043363  1.0
  La  La3  1  0.24956637  0.24956637  0.24956637  1.0
  La  La4  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc5  1  0.88472777  0.88472777  0.88472777  1.0
  Tc  Tc6  1  0.11527223  0.11527223  0.11527223  1.0
  B  B7  1  0.50000000  0.83213161  0.16786839  1.0
  B  B8  1  0.16786839  0.50000000  0.83213161  1.0
  B  B9  1  0.83213161  0.16786839  0.50000000  1.0
  B  B10  1  0.50000000  0.16786839  0.83213161  1.0
  B  B11  1  0.83213161  0.50000000  0.16786839  1.0
  B  B12  1  0.16786839  0.83213161  0.50000000  1.0

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