Basic Information
Formula
YCBr
MP-ID
mp-643367
Elements
3
Sites
6
Density
4.5300
g/cm³
Volume
132.57
ų
Cell a
3.9741
Å
Cell b
3.9741
Å
Cell c
10.1508
Å
α Angle
81.77
°
β Angle
98.23
°
γ Angle
123.06
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 8.83 | 10.0153 | 41.6 | (0,0,1) |
| 17.71 | 5.0077 | 31.7 | (0,0,2) |
| 25.85 | 3.4469 | 3.5 | (1,-1,0) |
| 25.93 | 3.4360 | 7.6 | (1,-1,-1) |
| 26.85 | 3.3204 | 14.6 | (1,0,0) |
| 27.63 | 3.2282 | 43.0 | (1,0,-1) |
| 28.73 | 3.1074 | 91.3 | (1,-1,1) |
| 28.99 | 3.0804 | 3.0 | (1,0,1) |
| 31.13 | 2.8730 | 100.0 | (1,0,-2) |
| 33.53 | 2.6725 | 47.9 | (1,0,2) |
| 33.89 | 2.6453 | 10.0 | (1,-1,2) |
| 34.21 | 2.6208 | 32.5 | (1,-1,-3) |
| 35.86 | 2.5038 | 23.8 | (0,0,4) |
| 36.64 | 2.4523 | 53.5 | (1,0,-3) |
| 39.76 | 2.2670 | 16.0 | (1,0,3) |
| 40.56 | 2.2240 | 6.7 | (1,-1,3) |
| 43.53 | 2.0791 | 1.9 | (1,0,-4) |
| 45.27 | 2.0031 | 2.5 | (0,0,5) |
| 45.81 | 1.9809 | 46.5 | (2,-1,-1) |
| 46.20 | 1.9648 | 3.9 | (2,-1,0) |
| 47.14 | 1.9278 | 37.0 | (1,0,4) |
| 47.29 | 1.9223 | 8.5 | (2,-1,-2) |
| 48.03 | 1.8944 | 26.3 | (1,1,0) |
| 48.44 | 1.8793 | 9.5 | (2,-1,1) |
Energy Properties
Formation Energy/atom
-1.24294
eV/atom
Energy/atom
-7.03528
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.8062
eV/atom
Volume/atom
22.09
ų
c/a Ratio
2.5542
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
9.772
GPa
GVRH
6.494
GPa
Young's Modulus E
15.949
GPa
Poisson Ratio ν
0.228
Pugh Ratio K/G
1.505
Vickers Hardness Est.
0.704
GPa
Ductility
Ductile
Anisotropy
-90.087
Lame λ
5.443
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-90.0870
Homogeneous Poisson ν
0.2280
Debye Temperature
170.8
K
Sound Velocity
1,325.9
m/s
Homogeneity
0.2280
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643367
Reference Citation
The crystal structure and related material properties of YCBr were obtained from the Materials Project database (MP-ID: mp-643367, 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_YCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97411951
_cell_length_b 3.97411951
_cell_length_c 10.15077222
_cell_angle_alpha 81.77153259
_cell_angle_beta 98.22846741
_cell_angle_gamma 123.06218080
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCBr
_chemical_formula_sum 'Y2 C2 Br2'
_cell_volume 132.56608123
_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
Y Y0 1 0.59294779 0.40705221 0.85460996 1.0
Y Y1 1 0.40705221 0.59294779 0.14539004 1.0
C C2 1 0.91254613 0.08745387 0.96217407 1.0
C C3 1 0.08745387 0.91254613 0.03782593 1.0
Br Br4 1 0.20399880 0.79600120 0.66713277 1.0
Br Br5 1 0.79600120 0.20399880 0.33286723 1.0
