Sm8Ge(IO8)3

高熵材料 HEA

MP-ID: mp-3295212 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sm8Ge(IO8)3

MP-ID

mp-3295212

Elements

Sites

Density

6.8880

g/cm³

Volume

491.85

Å³

Cell a

5.4969

Cell b

7.8201

Cell c

11.7730

α Angle

76.44

β Angle

91.18

γ Angle

90.44

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.64	7.6019	1.7	(0,1,0)
15.49	5.7212	6.5	(0,0,2)
19.91	4.4600	5.4	(1,-1,0)
20.23	4.3893	2.7	(1,-1,-1)
20.53	4.3267	1.0	(1,1,1)
22.21	4.0022	9.4	(1,0,-2)
22.31	3.9851	1.3	(1,1,-1)
22.48	3.9555	1.6	(1,-1,1)
22.86	3.8903	1.0	(0,2,1)
23.32	3.8141	1.4	(0,0,3)
23.40	3.8010	9.4	(0,2,0)
23.52	3.7831	2.3	(0,1,3)
23.80	3.7383	1.6	(1,1,2)
24.90	3.5759	17.9	(0,2,2)
26.84	3.3212	2.3	(1,1,-2)
27.17	3.2821	2.2	(1,-1,2)
27.97	3.1898	94.8	(1,-2,-1)
28.22	3.1622	94.4	(1,0,-3)
28.23	3.1610	95.0	(1,2,1)
28.36	3.1466	2.5	(1,-1,-3)
28.54	3.1278	1.1	(0,1,-3)
28.59	3.1218	6.8	(1,2,0)
28.75	3.1055	100.0	(1,0,3)
28.93	3.0865	1.6	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.45563

eV/atom

Energy/atom

-15.47652

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.4765

eV/atom

Volume/atom

13.66

Å³

c/a Ratio

2.1418

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0056

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.064%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9389

smaller = more stable mixing

VEC

4.528

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295212

Reference Citation

The crystal structure and related material properties of Sm8Ge(IO8)3 were obtained from the Materials Project database (MP-ID: mp-3295212, 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…

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Raw CIF Data

# generated using pymatgen
data_Sm8Ge(IO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49687424
_cell_length_b   7.82008475
_cell_length_c   11.77295653
_cell_angle_alpha   76.43520259
_cell_angle_beta   91.17993227
_cell_angle_gamma   90.44211819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm8Ge(IO8)3
_chemical_formula_sum   'Sm8 Ge1 I3 O24'
_cell_volume   491.84933980
_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
  Sm  Sm0  1  0.73688563  0.98596003  0.75039288  1.0
  Sm  Sm1  1  0.25420483  0.00870414  0.25534974  1.0
  Sm  Sm2  1  0.21879246  0.78159273  0.59254741  1.0
  Sm  Sm3  1  0.78797675  0.80533798  0.05990233  1.0
  Sm  Sm4  1  0.70046127  0.50882399  0.76201190  1.0
  Sm  Sm5  1  0.30396335  0.50813735  0.24151757  1.0
  Sm  Sm6  1  0.19003135  0.19644648  0.92646714  1.0
  Sm  Sm7  1  0.79867362  0.22151013  0.42366213  1.0
  Ge  Ge8  1  0.25286708  0.67567514  0.90849896  1.0
  I  I9  1  0.74852211  0.73385707  0.38015416  1.0
  I  I10  1  0.25277102  0.27184531  0.61749371  1.0
  I  I11  1  0.74422330  0.27670239  0.11573094  1.0
  O  O12  1  0.95872089  0.97713678  0.90576982  1.0
  O  O13  1  0.48988513  0.82967815  0.91308647  1.0
  O  O14  1  0.91554256  0.94928179  0.38643868  1.0
  O  O15  1  0.55942508  0.77137497  0.68877062  1.0
  O  O16  1  0.46805492  0.82774984  0.43199894  1.0
  O  O17  1  0.03278511  0.71433502  0.78742971  1.0
  O  O18  1  0.56866114  0.80921220  0.23332879  1.0
  O  O19  1  0.88026749  0.64181724  0.52564475  1.0
  O  O20  1  0.37667359  0.47839649  0.88576207  1.0
  O  O21  1  0.01434724  0.70981374  0.28334732  1.0
  O  O22  1  0.38850506  0.48726269  0.61887277  1.0
  O  O23  1  0.85897009  0.36114017  0.96216449  1.0
  O  O24  1  0.13296793  0.64257016  0.05252115  1.0
  O  O25  1  0.62823470  0.51200982  0.37745454  1.0
  O  O26  1  0.98411549  0.30863376  0.70780500  1.0
  O  O27  1  0.61927825  0.50492653  0.10854276  1.0
  O  O28  1  0.14496860  0.36181216  0.46440678  1.0
  O  O29  1  0.41678325  0.18492521  0.76354399  1.0
  O  O30  1  0.01961501  0.29451585  0.23958909  1.0
  O  O31  1  0.51891756  0.16644453  0.56445782  1.0
  O  O32  1  0.52328459  0.22564094  0.27362680  1.0
  O  O33  1  0.06936570  0.06310755  0.60678871  1.0
  O  O34  1  0.47902876  0.13962968  0.07252292  1.0
  O  O35  1  0.96223107  0.06399300  0.11239817  1.0

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