BaCe
传统材料 TRAMP-ID: mp-985290 · Space group: P-6m2 (#187)
Basic Information
Formula
BaCe
MP-ID
mp-985290
Elements
2
Sites
2
Density
5.2354
g/cm³
Volume
88.00
ų
Cell a
3.9179
Å
Cell b
3.9179
Å
Cell c
6.6196
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 |
|---|---|---|---|
| 26.27 | 3.3930 | 22.6 | (1,0,-1,0) |
| 26.94 | 3.3098 | 28.3 | (0,0,0,2) |
| 29.58 | 3.0195 | 100.0 | (1,0,-1,1) |
| 37.98 | 2.3693 | 17.0 | (1,0,-1,2) |
| 46.35 | 1.9590 | 19.2 | (2,-1,-1,0) |
| 49.26 | 1.8498 | 24.1 | (1,0,-1,3) |
| 54.06 | 1.6965 | 3.0 | (2,0,-2,0) |
| 54.43 | 1.6858 | 23.8 | (2,-1,-1,2) |
| 55.53 | 1.6549 | 3.7 | (0,0,0,4) |
| 55.95 | 1.6434 | 16.4 | (2,0,-2,1) |
| 61.41 | 1.5097 | 4.1 | (2,0,-2,2) |
| 62.44 | 1.4874 | 3.9 | (1,0,-1,4) |
| 69.95 | 1.3449 | 2.8 | (2,-2,0,3) |
| 69.95 | 1.3449 | 5.6 | (2,0,-2,3) |
| 73.90 | 1.2824 | 2.4 | (3,-1,-2,0) |
| 75.15 | 1.2642 | 9.2 | (2,-1,-1,4) |
| 75.51 | 1.2590 | 9.1 | (3,-1,-2,1) |
| 75.51 | 1.2590 | 4.5 | (2,1,-3,1) |
| 77.37 | 1.2334 | 6.4 | (1,0,-1,5) |
| 80.28 | 1.1958 | 3.9 | (3,-1,-2,2) |
| 81.20 | 1.1846 | 1.9 | (2,0,-2,4) |
| 85.94 | 1.1310 | 1.1 | (3,-3,0,0) |
| 85.94 | 1.1310 | 2.2 | (3,0,-3,0) |
| 88.10 | 1.1088 | 9.5 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
0.42031
eV/atom
Energy/atom
-3.50765
eV/atom
Energy above Hull
0.4203
eV/atom
Uncorrected Energy
-3.5077
eV/atom
Volume/atom
44.00
ų
c/a Ratio
1.6896
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8028
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.020490
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
0.424
Family
Binary Alloy
Matrix Element
Ba · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985290
Reference Citation
The crystal structure and related material properties of BaCe were obtained from the Materials Project database (MP-ID: mp-985290, 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_BaCe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91789423
_cell_length_b 3.91789423
_cell_length_c 6.61963100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000390
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCe
_chemical_formula_sum 'Ba1 Ce1'
_cell_volume 87.99739393
_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 0.00000000 0.00000000 0.50000000 1.0
Ce Ce1 1 0.66666700 0.33333300 0.00000000 1.0
