Basic Information
Formula
Ho3CrB7
MP-ID
mp-31046
Elements
3
Sites
22
Density
8.2334
g/cm³
Volume
251.08
ų
Cell a
8.0397
Å
Cell b
8.0397
Å
Cell c
9.3139
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
155.35
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.27 | 7.8544 | 3.0 | (1,-1,0) |
| 14.75 | 6.0044 | 9.0 | (1,-1,1) |
| 22.19 | 4.0058 | 39.2 | (1,-1,2) |
| 22.64 | 3.9272 | 6.8 | (2,-2,0) |
| 24.60 | 3.6187 | 2.1 | (2,-2,1) |
| 26.58 | 3.3531 | 76.2 | (1,0,0) |
| 28.29 | 3.1549 | 15.4 | (1,0,1) |
| 29.76 | 3.0022 | 99.2 | (2,-2,2) |
| 30.97 | 2.8873 | 69.0 | (1,-1,3) |
| 31.16 | 2.8705 | 10.8 | (2,-1,0) |
| 32.64 | 2.7432 | 61.2 | (2,-1,1) |
| 32.92 | 2.7211 | 20.5 | (1,0,2) |
| 34.25 | 2.6182 | 40.8 | (3,-3,0) |
| 35.62 | 2.5205 | 13.8 | (3,-3,1) |
| 36.78 | 2.4436 | 8.4 | (2,-1,2) |
| 36.91 | 2.4355 | 9.8 | (2,-2,3) |
| 38.67 | 2.3285 | 10.4 | (0,0,4) |
| 38.86 | 2.3175 | 34.2 | (3,-2,0) |
| 39.56 | 2.2781 | 100.0 | (1,0,3) |
| 40.10 | 2.2489 | 39.4 | (3,-2,1) |
| 40.40 | 2.2324 | 5.5 | (1,-1,4) |
| 42.91 | 2.1077 | 14.0 | (2,-1,3) |
| 43.63 | 2.0748 | 42.8 | (3,-2,2) |
| 45.28 | 2.0029 | 6.5 | (2,-2,4) |
Energy Properties
Formation Energy/atom
-0.61125
eV/atom
Energy/atom
-6.99324
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.6846
eV/atom
Volume/atom
11.41
ų
c/a Ratio
1.1585
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8492
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.007370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.636
Element Family
N/A
Solute Fraction
0.364
Interstitial Fraction
0.636
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.557
Family
Interstitial Alloy
Matrix Element
B · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31046
Reference Citation
The crystal structure and related material properties of Ho3CrB7 were obtained from the Materials Project database (MP-ID: mp-31046, 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_Ho3CrB7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03972524
_cell_length_b 8.03972524
_cell_length_c 9.31385099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.35052037
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3CrB7
_chemical_formula_sum 'Ho6 Cr2 B14'
_cell_volume 251.08242605
_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
Ho Ho0 1 0.10529624 0.89470376 0.05952385 1.0
Ho Ho1 1 0.89470376 0.10529624 0.94047615 1.0
Ho Ho2 1 0.75772715 0.24227285 0.25000000 1.0
Ho Ho3 1 0.24227285 0.75772715 0.75000000 1.0
Ho Ho4 1 0.10529624 0.89470376 0.44047615 1.0
Ho Ho5 1 0.89470376 0.10529624 0.55952385 1.0
Cr Cr6 1 0.05349554 0.94650446 0.75000000 1.0
Cr Cr7 1 0.94650446 0.05349554 0.25000000 1.0
B B8 1 0.72694809 0.27305191 0.53238321 1.0
B B9 1 0.27305191 0.72694809 0.46761679 1.0
B B10 1 0.27305191 0.72694809 0.03238321 1.0
B B11 1 0.72694809 0.27305191 0.96761679 1.0
B B12 1 0.52081573 0.47918427 0.90318219 1.0
B B13 1 0.47918427 0.52081573 0.09681781 1.0
B B14 1 0.47918427 0.52081573 0.40318219 1.0
B B15 1 0.52081573 0.47918427 0.59681781 1.0
B B16 1 0.45784535 0.54215465 0.75000000 1.0
B B17 1 0.54215465 0.45784535 0.25000000 1.0
B B18 1 0.63107963 0.36892037 0.65133509 1.0
B B19 1 0.36892037 0.63107963 0.34866491 1.0
B B20 1 0.36892037 0.63107963 0.15133509 1.0
B B21 1 0.63107963 0.36892037 0.84866491 1.0
