SrEr6Sn23Ir6
MP-ID: mp-3293210 · Space group: P-3m1 (#164)
Basic Information
Formula
SrEr6Sn23Ir6
MP-ID
mp-3293210
Elements
4
Sites
36
Density
9.8817
g/cm³
Volume
835.98
ų
Cell a
9.8377
Å
Cell b
9.8377
Å
Cell c
9.9743
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 8.87 | 9.9743 | 1.1 | (0,0,0,1) |
| 13.67 | 6.4781 | 14.7 | (1,0,-1,1) |
| 17.79 | 4.9871 | 16.5 | (0,0,0,2) |
| 18.03 | 4.9188 | 8.7 | (2,-1,-1,0) |
| 20.64 | 4.3040 | 2.3 | (1,0,-1,2) |
| 22.70 | 3.9175 | 25.9 | (2,0,-2,1) |
| 25.43 | 3.5020 | 5.6 | (2,-1,-1,2) |
| 27.54 | 3.2391 | 17.5 | (2,0,-2,2) |
| 29.14 | 3.0644 | 10.6 | (3,-1,-2,1) |
| 32.51 | 2.7545 | 6.4 | (2,-1,-1,3) |
| 32.51 | 2.7545 | 12.9 | (1,1,-2,3) |
| 32.79 | 2.7313 | 100.0 | (3,0,-3,1) |
| 33.11 | 2.7052 | 46.5 | (3,-1,-2,2) |
| 34.21 | 2.6210 | 67.5 | (2,0,-2,3) |
| 36.02 | 2.4936 | 15.0 | (0,0,0,4) |
| 36.41 | 2.4678 | 34.6 | (3,0,-3,2) |
| 36.41 | 2.4678 | 17.3 | (0,3,-3,2) |
| 36.54 | 2.4594 | 63.3 | (4,-2,-2,0) |
| 37.58 | 2.3932 | 25.7 | (1,0,-1,4) |
| 38.08 | 2.3629 | 6.6 | (4,-1,-3,0) |
| 38.94 | 2.3131 | 23.3 | (3,-1,-2,3) |
| 39.18 | 2.2993 | 8.6 | (4,-1,-3,1) |
| 40.56 | 2.2241 | 8.5 | (2,-1,-1,4) |
| 40.91 | 2.2058 | 59.9 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.56928
eV/atom
Energy/atom
-31.18086
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.1809
eV/atom
Volume/atom
23.22
ų
c/a Ratio
1.0139
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293210
Reference Citation
The crystal structure and related material properties of SrEr6Sn23Ir6 were obtained from the Materials Project database (MP-ID: mp-3293210, 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_SrEr6Sn23Ir6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83766381
_cell_length_b 9.83766327
_cell_length_c 9.97427621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000183
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEr6Sn23Ir6
_chemical_formula_sum 'Sr1 Er6 Sn23 Ir6'
_cell_volume 835.98010973
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.48392346 0.51607654 0.30573067 1.0
Er Er2 1 0.51607654 0.48392346 0.69426933 1.0
Er Er3 1 0.48392346 0.96784893 0.30573067 1.0
Er Er4 1 0.51607654 0.03215107 0.69426933 1.0
Er Er5 1 0.03215107 0.51607654 0.30573067 1.0
Er Er6 1 0.96784893 0.48392346 0.69426933 1.0
Sn Sn7 1 0.11772322 0.88227678 0.28658646 1.0
Sn Sn8 1 0.88227678 0.11772322 0.71341354 1.0
Sn Sn9 1 0.11772322 0.23544543 0.28658646 1.0
Sn Sn10 1 0.88227678 0.76455457 0.71341354 1.0
Sn Sn11 1 0.76455457 0.88227678 0.28658646 1.0
Sn Sn12 1 0.23544543 0.11772322 0.71341354 1.0
Sn Sn13 1 0.77657599 0.22342401 0.46160685 1.0
Sn Sn14 1 0.22342401 0.77657599 0.53839315 1.0
Sn Sn15 1 0.77657599 0.55315198 0.46160685 1.0
Sn Sn16 1 0.22342401 0.44684802 0.53839315 1.0
Sn Sn17 1 0.44684802 0.22342401 0.46160685 1.0
Sn Sn18 1 0.55315198 0.77657599 0.53839315 1.0
Sn Sn19 1 0.35374330 0.00000000 0.00000000 1.0
Sn Sn20 1 0.64625670 0.00000000 0.00000000 1.0
Sn Sn21 1 0.00000000 0.35374330 0.00000000 1.0
Sn Sn22 1 1.00000000 0.64625670 0.00000000 1.0
Sn Sn23 1 0.64625670 0.64625670 0.00000000 1.0
Sn Sn24 1 0.35374330 0.35374330 0.00000000 1.0
Sn Sn25 1 0.33333300 0.66666700 0.12533279 1.0
Sn Sn26 1 0.66666700 0.33333300 0.87466721 1.0
Sn Sn27 1 0.33333300 0.66666700 0.83288528 1.0
Sn Sn28 1 0.66666700 0.33333300 0.16711472 1.0
Sn Sn29 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir30 1 0.82836598 0.17163402 0.20258474 1.0
Ir Ir31 1 0.17163402 0.82836598 0.79741526 1.0
Ir Ir32 1 0.82836598 0.65673295 0.20258474 1.0
Ir Ir33 1 0.17163402 0.34326705 0.79741526 1.0
Ir Ir34 1 0.34326705 0.17163402 0.20258474 1.0
Ir Ir35 1 0.65673295 0.82836598 0.79741526 1.0
