La7Pd3

传统材料 TRA

MP-ID: mp-1105925 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

La7Pd3

MP-ID

mp-1105925

Elements

Sites

Density

6.9701

g/cm³

Volume

615.42

Å³

Cell a

6.6268

Cell b

10.3556

Cell c

10.3553

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3mc

Point Group

6mm

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
16.63	5.3297	7.4	(1,-1,0,0)
16.63	5.3296	7.4	(1,-1,0,1)
16.63	5.3296	14.7	(1,0,-1,-1)
16.63	5.3296	7.4	(1,1,-2,-1)
16.63	5.3296	7.4	(1,0,-1,1)
17.13	5.1778	7.2	(0,2,-2,-1)
17.13	5.1777	7.1	(0,1,-1,1)
17.13	5.1777	7.1	(0,1,-1,-2)
26.29	3.3897	9.2	(0,3,-3,-1)
26.29	3.3896	9.1	(0,3,-3,-2)
26.29	3.3896	9.2	(0,2,-2,1)
26.29	3.3896	9.2	(0,1,-1,2)
26.29	3.3896	9.2	(0,2,-2,-3)
26.29	3.3896	9.2	(0,1,-1,-3)
26.91	3.3134	22.9	(2,0,-2,0)
28.72	3.1081	41.2	(2,-1,-1,0)
28.72	3.1080	41.2	(2,-1,-1,1)
28.72	3.1080	41.2	(2,0,-2,-1)
28.72	3.1080	41.2	(2,1,-3,-1)
28.72	3.1080	41.2	(2,1,-3,0)
28.72	3.1080	41.2	(2,0,-2,1)
29.60	3.0178	41.2	(1,-3,2,1)
29.60	3.0178	41.2	(1,-2,1,-1)
29.60	3.0178	41.2	(1,-3,2,2)

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Energy Properties

Formation Energy/atom

-0.54196

eV/atom

Energy/atom

-28.25144

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2514

eV/atom

Volume/atom

30.77

Å³

c/a Ratio

1.5627

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

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

La · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Binary Alloy

Matrix Element

La · 0.700

Related Tasks

Related computation task IDs (5)

aaadobul aaadumuy aaaekzoy aaaetius aaafjbmx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105925

Reference Citation

The crystal structure and related material properties of La7Pd3 were obtained from the Materials Project database (MP-ID: mp-1105925, 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_La7Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62677320
_cell_length_b   10.35554724
_cell_length_c   10.35530637
_cell_angle_alpha   119.99987892
_cell_angle_beta   90.00003890
_cell_angle_gamma   90.00053109
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7Pd3
_chemical_formula_sum   'La14 Pd6'
_cell_volume   615.41669764
_cell_formula_units_Z   2
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  0.45703509  0.33343186  0.66672588  1.0
  La  La1  1  0.95704234  0.66657809  0.33327844  1.0
  La  La2  1  0.24210000  0.12541265  0.87470299  1.0
  La  La3  1  0.24209520  0.74922676  0.87462587  1.0
  La  La4  1  0.24209763  0.12539319  0.25068993  1.0
  La  La5  1  0.74209606  0.87457973  0.12528884  1.0
  La  La6  1  0.74210533  0.25076880  0.12537562  1.0
  La  La7  1  0.74210116  0.87459966  0.74931337  1.0
  La  La8  1  0.44032110  0.53656980  0.46338863  1.0
  La  La9  1  0.44030278  0.92675913  0.46338037  1.0
  La  La10  1  0.44031410  0.53656587  0.07316720  1.0
  La  La11  1  0.94032329  0.46342797  0.53662010  1.0
  La  La12  1  0.94031282  0.07326073  0.53663537  1.0
  La  La13  1  0.94031342  0.46342939  0.92681562  1.0
  Pd  Pd14  1  0.19624907  0.81147483  0.18841248  1.0
  Pd  Pd15  1  0.19623923  0.37696066  0.18847280  1.0
  Pd  Pd16  1  0.19625722  0.81148095  0.62305949  1.0
  Pd  Pd17  1  0.69623002  0.18852639  0.81158692  1.0
  Pd  Pd18  1  0.69623427  0.62304625  0.81152696  1.0
  Pd  Pd19  1  0.69622887  0.18850431  0.37693112  1.0

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