LaBPt2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31052 · Space group: P6_222 (#180)

Materials Project API

Basic Information

Formula

LaBPt2

MP-ID

mp-31052

Elements

Sites

Density

12.6232

g/cm³

Volume

213.06

Å³

Cell a

5.5512

Cell b

5.5512

Cell c

7.9836

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_222

Point Group

622

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
18.46	4.8075	7.0	(1,0,-1,0)
21.58	4.1184	4.5	(1,0,-1,1)
32.25	2.7756	14.7	(1,1,-2,0)
32.25	2.7756	7.3	(2,-1,-1,0)
33.68	2.6612	59.8	(0,0,0,3)
34.20	2.6217	100.0	(1,1,-2,1)
34.20	2.6217	50.0	(2,-1,-1,1)
38.67	2.3283	2.9	(1,0,-1,3)
39.14	2.3017	1.4	(2,0,-2,1)
39.55	2.2789	71.7	(1,1,-2,2)
39.55	2.2789	35.9	(2,-1,-1,2)
43.97	2.0592	1.0	(2,0,-2,2)
47.32	1.9209	9.6	(1,1,-2,3)
47.32	1.9209	4.8	(2,-1,-1,3)
51.59	1.7717	1.4	(1,2,-3,1)
51.59	1.7717	1.4	(2,1,-3,1)
51.59	1.7717	1.4	(3,-1,-2,1)
55.57	1.6538	1.9	(2,1,-3,2)
56.82	1.6205	25.1	(1,1,-2,4)
56.82	1.6205	12.5	(2,-1,-1,4)
57.51	1.6025	1.7	(0,3,-3,0)
57.51	1.6025	3.3	(3,0,-3,0)
58.77	1.5712	9.9	(0,3,-3,1)
58.77	1.5712	19.9	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-1.02492

eV/atom

Energy/atom

-36.04156

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.0416

eV/atom

Volume/atom

17.76

Å³

c/a Ratio

1.4382

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3525

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.404%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4863

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.743

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbvo aaadrmlr aaaelpve aaaetvuu aaafcpme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31052

Reference Citation

The crystal structure and related material properties of LaBPt2 were obtained from the Materials Project database (MP-ID: mp-31052, 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_LaBPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55118841
_cell_length_b   5.55118976
_cell_length_c   7.98363492
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999187
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBPt2
_chemical_formula_sum   'La3 B3 Pt6'
_cell_volume   213.06071382
_cell_formula_units_Z   3
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  0.50000000  0.50000000  0.33333300  1.0
  La  La1  1  -0.00000000  0.50000000  0.66666700  1.0
  La  La2  1  0.50000000  0.00000000  0.00000000  1.0
  B  B3  1  -0.00000000  0.50000000  0.16666700  1.0
  B  B4  1  0.50000000  0.50000000  0.83333300  1.0
  B  B5  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt6  1  0.30891670  0.15445885  0.66666700  1.0
  Pt  Pt7  1  0.15445885  0.84554115  0.33333300  1.0
  Pt  Pt8  1  0.84554115  0.69108330  0.00000000  1.0
  Pt  Pt9  1  0.84554115  0.15445885  0.33333300  1.0
  Pt  Pt10  1  0.15445885  0.30891670  0.00000000  1.0
  Pt  Pt11  1  0.69108330  0.84554115  0.66666700  1.0

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