LaPrB12

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295709 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

LaPrB12

MP-ID

mp-3295709

Elements

Sites

Density

4.7666

g/cm³

Volume

142.67

Å³

Cell a

5.8660

Cell b

5.8660

Cell c

4.1463

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
21.42	4.1479	63.7	(1,1,0)
21.43	4.1463	31.8	(0,0,1)
30.48	2.9330	50.0	(2,0,0)
30.48	2.9324	100.0	(1,1,1)
37.56	2.3945	63.3	(2,0,1)
43.64	2.0739	21.5	(2,2,0)
43.66	2.0732	10.8	(0,0,2)
49.11	1.8550	24.7	(3,1,0)
49.12	1.8549	24.7	(2,2,1)
49.13	1.8544	24.7	(1,1,2)
54.17	1.6933	26.8	(3,1,1)
54.18	1.6929	13.4	(2,0,2)
63.43	1.4665	4.9	(4,0,0)
63.44	1.4662	9.9	(2,2,2)
67.78	1.3826	2.5	(3,3,0)
67.78	1.3826	12.7	(4,0,1)
67.79	1.3824	25.4	(3,1,2)
67.81	1.3821	1.2	(0,0,3)
71.99	1.3117	9.9	(4,2,0)
72.00	1.3116	9.9	(3,3,1)
72.02	1.3112	9.9	(1,1,3)
76.11	1.2506	12.6	(4,2,1)
76.14	1.2502	6.3	(2,0,3)
80.17	1.1972	3.4	(4,0,2)

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Energy Properties

Formation Energy/atom

-0.59244

eV/atom

Energy/atom

-11.11422

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1142

eV/atom

Volume/atom

10.19

Å³

c/a Ratio

0.7068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5091

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.2330

J/mol·K

Ω Parameter

1.5538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.604%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3237

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.952

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4634

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295709

Reference Citation

The crystal structure and related material properties of LaPrB12 were obtained from the Materials Project database (MP-ID: mp-3295709, 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_LaPrB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86598471
_cell_length_b   5.86598471
_cell_length_c   4.14630698
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPrB12
_chemical_formula_sum   'La1 Pr1 B12'
_cell_volume   142.67349691
_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  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.50000000  0.50000000  0.00000000  1.0
  B  B2  1  0.00000000  0.50000000  0.19996831  1.0
  B  B3  1  0.50000000  0.00000000  0.19996831  1.0
  B  B4  1  0.14978946  0.65014674  0.50000000  1.0
  B  B5  1  0.65014674  0.14978946  0.50000000  1.0
  B  B6  1  0.14978946  0.34985326  0.50000000  1.0
  B  B7  1  0.65014674  0.85021054  0.50000000  1.0
  B  B8  1  0.85021054  0.34985326  0.50000000  1.0
  B  B9  1  0.34985326  0.85021054  0.50000000  1.0
  B  B10  1  0.85021054  0.65014674  0.50000000  1.0
  B  B11  1  0.34985326  0.14978946  0.50000000  1.0
  B  B12  1  0.00000000  0.50000000  0.80003169  1.0
  B  B13  1  0.50000000  0.00000000  0.80003169  1.0

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