Basic Information
Formula
Ho5(Ge5Ir2)2
MP-ID
mp-643659
Elements
3
Sites
38
Density
10.7210
g/cm³
Volume
718.65
ų
Cell a
12.9246
Å
Cell b
12.9246
Å
Cell c
4.3022
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 15.33 | 5.7800 | 1.6 | (2,-1,0) |
| 15.33 | 5.7800 | 4.6 | (2,1,0) |
| 19.43 | 4.5695 | 10.8 | (2,-2,0) |
| 19.43 | 4.5695 | 10.8 | (2,2,0) |
| 20.65 | 4.3022 | 11.0 | (0,0,1) |
| 21.74 | 4.0871 | 5.1 | (3,-1,0) |
| 21.74 | 4.0871 | 5.1 | (3,1,0) |
| 22.85 | 3.8924 | 7.0 | (1,1,1) |
| 24.84 | 3.5846 | 3.9 | (3,-2,0) |
| 24.84 | 3.5846 | 3.9 | (3,2,0) |
| 24.86 | 3.5812 | 1.9 | (2,0,1) |
| 25.82 | 3.4511 | 1.0 | (2,1,1) |
| 27.61 | 3.2311 | 11.5 | (4,0,0) |
| 28.50 | 3.1323 | 8.3 | (2,-2,1) |
| 28.50 | 3.1323 | 8.3 | (2,2,1) |
| 29.32 | 3.0464 | 4.0 | (3,-3,0) |
| 29.32 | 3.0464 | 4.0 | (3,3,0) |
| 30.16 | 2.9631 | 1.3 | (3,-1,1) |
| 30.16 | 2.9631 | 9.4 | (3,1,1) |
| 32.51 | 2.7540 | 13.3 | (3,-2,1) |
| 32.51 | 2.7540 | 13.3 | (3,2,1) |
| 34.72 | 2.5836 | 100.0 | (4,0,1) |
| 35.41 | 2.5347 | 6.2 | (5,-1,0) |
| 35.41 | 2.5347 | 18.7 | (5,1,0) |
Energy Properties
Formation Energy/atom
-0.76780
eV/atom
Energy/atom
-6.27161
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.8276
eV/atom
Volume/atom
18.91
ų
c/a Ratio
0.3329
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Ge · 0.526
Element Family
N/A
Solute Fraction
0.474
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.481
Family
Ge-rich Multi-Component
Matrix Element
Ge · 0.526
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643659
Reference Citation
The crystal structure and related material properties of Ho5(Ge5Ir2)2 were obtained from the Materials Project database (MP-ID: mp-643659, 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_Ho5(Ge5Ir2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.92456693
_cell_length_b 12.92456579
_cell_length_c 4.30215619
_cell_angle_alpha 90.00000133
_cell_angle_beta 89.99999920
_cell_angle_gamma 90.00002593
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5(Ge5Ir2)2
_chemical_formula_sum 'Ho10 Ge20 Ir8'
_cell_volume 718.65116655
_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 0.50000018 0.50000095 0.00000012 1.0
Ho Ho1 1 0.00000115 -0.00000057 0.00000001 1.0
Ho Ho2 1 0.67330246 0.17330177 0.49999994 1.0
Ho Ho3 1 0.32669857 0.82669654 0.50000004 1.0
Ho Ho4 1 0.17329650 0.32670484 0.50000053 1.0
Ho Ho5 1 0.82670249 0.67329638 0.50000006 1.0
Ho Ho6 1 0.88470677 0.38471753 0.49999969 1.0
Ho Ho7 1 0.11529512 0.61528942 0.49999974 1.0
Ho Ho8 1 0.38473609 0.11526692 0.49999983 1.0
Ho Ho9 1 0.61526083 0.88472489 0.50000020 1.0
Ge Ge10 1 0.56718826 0.06718672 0.00000001 1.0
Ge Ge11 1 0.43281177 0.93281052 -0.00000009 1.0
Ge Ge12 1 0.06718984 0.43281137 0.00000003 1.0
Ge Ge13 1 0.93280917 0.56719287 -0.00000013 1.0
Ge Ge14 1 0.66432162 0.70032974 -0.00000012 1.0
Ge Ge15 1 0.33567975 0.29967181 0.00000021 1.0
Ge Ge16 1 0.16432220 0.79966794 -0.00000009 1.0
Ge Ge17 1 0.83567704 0.20033081 0.00000001 1.0
Ge Ge18 1 0.29967315 0.66432294 -0.00000010 1.0
Ge Ge19 1 0.70032836 0.33568151 -0.00000011 1.0
Ge Ge20 1 0.20033225 0.16432073 -0.00000013 1.0
Ge Ge21 1 0.79966805 0.83567577 0.00000016 1.0
Ge Ge22 1 0.84412364 0.00541716 0.50000007 1.0
Ge Ge23 1 0.15587580 0.99457513 0.49999990 1.0
Ge Ge24 1 0.34412970 0.49457210 0.50000001 1.0
Ge Ge25 1 0.65587131 0.50543161 0.50000005 1.0
Ge Ge26 1 0.99457173 0.84412363 0.49999994 1.0
Ge Ge27 1 0.00542405 0.15587159 0.50000014 1.0
Ge Ge28 1 0.50542686 0.34412979 0.50000019 1.0
Ge Ge29 1 0.49457389 0.65587488 0.49999985 1.0
Ir Ir30 1 0.75439079 0.01962297 0.00000000 1.0
Ir Ir31 1 0.24560891 0.98037239 -0.00000008 1.0
Ir Ir32 1 0.25438708 0.48037320 -0.00000001 1.0
Ir Ir33 1 0.74561162 0.51962976 0.00000004 1.0
Ir Ir34 1 0.98037264 0.75438771 -0.00000010 1.0
Ir Ir35 1 0.01962880 0.24561320 0.00000008 1.0
Ir Ir36 1 0.51962675 0.25439266 0.00000021 1.0
Ir Ir37 1 0.48037584 0.74560880 -0.00000009 1.0
