CsY
传统材料 TRAMP-ID: mp-984762 · Space group: P-6m2 (#187)
Basic Information
Formula
CsY
MP-ID
mp-984762
Elements
2
Sites
2
Density
3.8335
g/cm³
Volume
96.08
ų
Cell a
3.8434
Å
Cell b
3.8434
Å
Cell c
7.5105
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 |
|---|---|---|---|
| 11.78 | 7.5105 | 7.9 | (0,0,0,1) |
| 23.69 | 3.7553 | 57.1 | (0,0,0,2) |
| 26.78 | 3.3285 | 34.3 | (1,0,-1,0) |
| 29.35 | 3.0430 | 100.0 | (1,0,-1,1) |
| 29.35 | 3.0430 | 50.0 | (1,-1,0,1) |
| 36.06 | 2.4909 | 30.9 | (1,0,-1,2) |
| 45.33 | 2.0007 | 29.5 | (1,0,-1,3) |
| 45.33 | 2.0007 | 14.8 | (1,-1,0,3) |
| 47.30 | 1.9217 | 8.6 | (1,1,-2,0) |
| 47.30 | 1.9217 | 17.2 | (2,-1,-1,0) |
| 48.48 | 1.8776 | 8.0 | (0,0,0,4) |
| 53.57 | 1.7107 | 11.8 | (1,1,-2,2) |
| 53.57 | 1.7107 | 23.6 | (2,-1,-1,2) |
| 55.19 | 1.6643 | 3.0 | (2,0,-2,0) |
| 55.19 | 1.6643 | 1.5 | (2,-2,0,0) |
| 56.25 | 1.6354 | 8.4 | (1,0,-1,4) |
| 56.65 | 1.6248 | 15.1 | (2,0,-2,1) |
| 56.65 | 1.6248 | 7.6 | (2,-2,0,1) |
| 60.89 | 1.5215 | 4.4 | (2,0,-2,2) |
| 60.89 | 1.5215 | 2.2 | (2,-2,0,2) |
| 67.59 | 1.3860 | 8.9 | (2,0,-2,3) |
| 67.59 | 1.3860 | 4.4 | (2,-2,0,3) |
| 68.54 | 1.3691 | 12.8 | (1,0,-1,5) |
| 70.06 | 1.3430 | 5.3 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
0.71688
eV/atom
Energy/atom
-21.99414
eV/atom
Energy above Hull
0.7169
eV/atom
Uncorrected Energy
-2.9641
eV/atom
Volume/atom
48.04
ų
c/a Ratio
1.9541
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 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
Cs · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984762
Reference Citation
The crystal structure and related material properties of CsY were obtained from the Materials Project database (MP-ID: mp-984762, 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_CsY
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84341523
_cell_length_b 3.84341523
_cell_length_c 7.51049500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998668
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsY
_chemical_formula_sum 'Cs1 Y1'
_cell_volume 96.08019238
_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
Cs Cs0 1 0.33333300 0.66666700 0.50000000 1.0
Y Y1 1 0.00000000 0.00000000 0.00000000 1.0
