BaPr
传统材料 TRAMP-ID: mp-1183297 · Space group: P-6m2 (#187)
Basic Information
Formula
BaPr
MP-ID
mp-1183297
Elements
2
Sites
2
Density
5.0589
g/cm³
Volume
91.33
ų
Cell a
4.0038
Å
Cell b
4.0037
Å
Cell c
6.5792
Å
α Angle
90.02
°
β Angle
89.98
°
γ Angle
120.01
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.69 | 3.4675 | 28.7 | (1,-1,0,0) |
| 25.69 | 3.4672 | 28.7 | (1,0,-1,0) |
| 25.69 | 3.4671 | 28.7 | (0,1,-1,0) |
| 27.11 | 3.2896 | 100.0 | (0,0,0,2) |
| 29.11 | 3.0680 | 62.5 | (1,-1,0,1) |
| 29.11 | 3.0675 | 62.5 | (1,0,-1,1) |
| 29.11 | 3.0675 | 62.5 | (0,1,-1,-1) |
| 29.12 | 3.0671 | 62.5 | (1,0,-1,-1) |
| 29.12 | 3.0670 | 62.5 | (1,-1,0,-1) |
| 29.12 | 3.0670 | 62.5 | (0,1,-1,1) |
| 37.69 | 2.3870 | 10.4 | (1,-1,0,2) |
| 37.69 | 2.3866 | 10.4 | (1,0,-1,2) |
| 37.69 | 2.3866 | 10.4 | (0,1,-1,-2) |
| 37.70 | 2.3862 | 10.4 | (1,0,-1,-2) |
| 37.70 | 2.3862 | 10.4 | (0,1,-1,2) |
| 37.70 | 2.3860 | 10.4 | (1,-1,0,-2) |
| 45.30 | 2.0019 | 24.6 | (2,-1,-1,0) |
| 45.30 | 2.0019 | 24.6 | (1,-2,1,0) |
| 45.30 | 2.0017 | 24.6 | (1,1,-2,0) |
| 49.15 | 1.8538 | 14.5 | (1,-1,0,3) |
| 49.15 | 1.8536 | 14.5 | (1,0,-1,3) |
| 49.15 | 1.8536 | 14.5 | (0,1,-1,-3) |
| 49.16 | 1.8533 | 14.5 | (1,0,-1,-3) |
| 49.16 | 1.8532 | 14.5 | (0,1,-1,3) |
Energy Properties
Formation Energy/atom
0.22119
eV/atom
Energy/atom
-3.13603
eV/atom
Energy above Hull
0.2212
eV/atom
Uncorrected Energy
-3.1360
eV/atom
Volume/atom
45.66
ų
c/a Ratio
1.6432
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5019
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.005500
μB/ų
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
A
Score
0.397
Family
Binary Alloy
Matrix Element
Ba · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183297
Reference Citation
The crystal structure and related material properties of BaPr were obtained from the Materials Project database (MP-ID: mp-1183297, 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_BaPr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00378706
_cell_length_b 4.00373670
_cell_length_c 6.57914812
_cell_angle_alpha 90.01905317
_cell_angle_beta 89.98081415
_cell_angle_gamma 120.00654473
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPr
_chemical_formula_sum 'Ba1 Pr1'
_cell_volume 91.32887315
_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
Ba Ba0 1 0.66667700 0.33332500 0.74999700 1.0
Pr Pr1 1 0.33332100 0.66667300 0.25000200 1.0
