BaPd

传统材料 TRA

MP-ID: mp-1008505 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BaPd

MP-ID

mp-1008505

Elements

Sites

Density

6.4839

g/cm³

Volume

124.85

Å³

Cell a

4.4865

Cell b

4.6800

Cell c

6.3546

α Angle

90.00

β Angle

69.35

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.90	5.9461	28.8	(0,0,1)
21.16	4.1981	1.1	(1,0,0)
21.17	4.1973	1.1	(1,0,1)
24.20	3.6776	8.3	(0,1,-1)
24.20	3.6776	8.3	(0,1,1)
28.56	3.1250	99.8	(1,1,0)
28.57	3.1247	100.0	(1,1,1)
30.06	2.9731	38.9	(0,0,2)
30.08	2.9711	44.2	(1,0,-1)
30.09	2.9702	44.3	(1,0,2)
35.78	2.5095	29.8	(0,1,-2)
35.78	2.5095	29.8	(0,1,2)
35.80	2.5083	37.6	(1,1,-1)
35.80	2.5083	37.6	(1,-1,-1)
35.81	2.5078	37.5	(1,-1,2)
35.81	2.5078	37.5	(1,1,2)
38.47	2.3400	61.1	(0,2,0)
40.20	2.2432	53.9	(2,0,1)
41.47	2.1775	2.1	(0,2,-1)
41.47	2.1775	2.1	(0,2,1)
43.09	2.0991	1.9	(2,0,0)
43.10	2.0986	1.9	(2,0,2)
47.47	1.9152	2.7	(2,1,0)
47.48	1.9149	1.4	(2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.54363

eV/atom

Energy/atom

-4.09306

eV/atom

Energy above Hull

0.0056

eV/atom

Uncorrected Energy

-25.2413

eV/atom

Volume/atom

31.21

Å³

c/a Ratio

1.4164

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

Ba · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.620

Family

Binary Alloy

Matrix Element

Ba · 0.500

Related Tasks

Related computation task IDs (5)

aaacipta aaadspat aaaehcab aaaeunad aaafbydv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008505

Reference Citation

The crystal structure and related material properties of BaPd were obtained from the Materials Project database (MP-ID: mp-1008505, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48646778
_cell_length_b   4.67999054
_cell_length_c   6.35458567
_cell_angle_alpha   90.00002159
_cell_angle_beta   69.34529690
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPd
_chemical_formula_sum   'Ba2 Pd2'
_cell_volume   124.84873868
_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
  Ba  Ba0  1  0.13833441  0.75000000  0.72301595  1.0
  Ba  Ba1  1  0.86166459  0.25000000  0.27698405  1.0
  Pd  Pd2  1  0.43279286  0.75000000  0.13435478  1.0
  Pd  Pd3  1  0.56720814  0.25000000  0.86564522  1.0

Get direct link