LuBPd3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-3105 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

LuBPd3

MP-ID

mp-3105

Elements

Sites

Density

10.6508

g/cm³

Volume

78.74

Å³

Cell a

4.2861

Cell b

4.2861

Cell c

4.2861

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
20.72	4.2861	3.5	(1,0,0)
29.47	3.0307	5.7	(1,1,0)
36.30	2.4746	100.0	(1,1,1)
42.17	2.1431	52.4	(2,0,0)
47.43	1.9168	2.1	(2,1,0)
52.28	1.7498	2.4	(2,1,1)
61.16	1.5154	34.4	(2,2,0)
65.31	1.4287	1.1	(3,0,0)
69.33	1.3554	1.1	(3,1,0)
73.25	1.2923	38.0	(3,1,1)
77.08	1.2373	11.6	(2,2,2)
84.60	1.1455	1.3	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.67771

eV/atom

Energy/atom

-23.53923

eV/atom

Energy above Hull

0.1149

eV/atom

Uncorrected Energy

-5.9933

eV/atom

Volume/atom

15.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

148.810

GPa

G_VRH

25.344

GPa

Young's Modulus E

71.948

GPa

Poisson Ratio ν

0.419

Pugh Ratio K/G

5.872

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

5.407

Lame λ

131.914

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.200

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.458

Family

Interstitial Alloy

Matrix Element

Pd · 0.600

Related Tasks

Related computation task IDs (5)

aaadmubl aaadsnoj aaadynot aaaeupci aaafijnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3105

Reference Citation

The crystal structure and related material properties of LuBPd3 were obtained from the Materials Project database (MP-ID: mp-3105, 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_LuBPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28611900
_cell_length_b   4.28611900
_cell_length_c   4.28611900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuBPd3
_chemical_formula_sum   'Lu1 B1 Pd3'
_cell_volume   78.73950386
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.50000000  1.0

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