TbEr6Sn23Os6

高熵材料 HEA

MP-ID: mp-3293427 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

TbEr6Sn23Os6

MP-ID

mp-3293427

Elements

Sites

Density

10.0503

g/cm³

Volume

831.77

Å³

Cell a

9.8043

Cell b

9.8043

Cell c

9.9917

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.85	9.9917	5.5	(0,0,0,1)
13.69	6.4701	24.3	(1,0,-1,1)
17.75	4.9959	25.6	(0,0,0,2)
18.10	4.9021	8.7	(2,-1,-1,0)
22.76	3.9073	34.4	(2,0,-2,1)
25.46	3.4990	11.2	(2,-1,-1,2)
27.57	3.2351	25.1	(2,0,-2,2)
28.79	3.1006	1.7	(1,0,-1,3)
29.23	3.0555	10.9	(3,-1,-2,1)
32.50	2.7549	26.2	(2,-1,-1,3)
32.89	2.7231	49.2	(3,-3,0,1)
32.89	2.7231	98.4	(3,0,-3,1)
33.18	2.7001	91.2	(3,-1,-2,2)
34.22	2.6204	35.0	(2,-2,0,3)
34.22	2.6204	70.0	(2,0,-2,3)
35.95	2.4979	30.6	(0,0,0,4)
36.49	2.4625	79.5	(3,0,-3,2)
36.66	2.4511	100.0	(4,-2,-2,0)
37.53	2.3964	35.4	(1,0,-1,4)
38.22	2.3549	7.8	(4,-1,-3,0)
38.97	2.3110	12.9	(3,-2,-1,3)
38.97	2.3110	12.9	(3,-1,-2,3)
39.31	2.2921	15.2	(4,-1,-3,1)
40.53	2.2256	11.0	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.38483

eV/atom

Energy/atom

-31.54740

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5474

eV/atom

Volume/atom

23.10

Å³

c/a Ratio

1.0191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.639

Element Family

PostTransition-Noble

Solute Fraction

0.361

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9830

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1729

J/mol·K

Ω Parameter

1.5407

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.023%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3252

smaller = more stable mixing

VEC

6.139

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.468

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293427

Reference Citation

The crystal structure and related material properties of TbEr6Sn23Os6 were obtained from the Materials Project database (MP-ID: mp-3293427, 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_TbEr6Sn23Os6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.80428285
_cell_length_b   9.80428300
_cell_length_c   9.99169476
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000282
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbEr6Sn23Os6
_chemical_formula_sum   'Tb1 Er6 Sn23 Os6'
_cell_volume   831.76654413
_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
  Tb  Tb0  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er1  1  0.48655686  0.51344314  0.30052913  1.0
  Er  Er2  1  0.51344314  0.48655686  0.69947087  1.0
  Er  Er3  1  0.48655686  0.97311573  0.30052913  1.0
  Er  Er4  1  0.51344314  0.02688427  0.69947087  1.0
  Er  Er5  1  0.02688427  0.51344314  0.30052913  1.0
  Er  Er6  1  0.97311573  0.48655686  0.69947087  1.0
  Sn  Sn7  1  0.11726278  0.88273722  0.28288817  1.0
  Sn  Sn8  1  0.88273722  0.11726278  0.71711183  1.0
  Sn  Sn9  1  0.11726278  0.23452355  0.28288817  1.0
  Sn  Sn10  1  0.88273722  0.76547645  0.71711183  1.0
  Sn  Sn11  1  0.76547645  0.88273722  0.28288817  1.0
  Sn  Sn12  1  0.23452355  0.11726278  0.71711183  1.0
  Sn  Sn13  1  0.77593816  0.22406184  0.46353911  1.0
  Sn  Sn14  1  0.22406184  0.77593816  0.53646089  1.0
  Sn  Sn15  1  0.77593816  0.55187632  0.46353911  1.0
  Sn  Sn16  1  0.22406184  0.44812368  0.53646089  1.0
  Sn  Sn17  1  0.44812368  0.22406184  0.46353911  1.0
  Sn  Sn18  1  0.55187632  0.77593816  0.53646089  1.0
  Sn  Sn19  1  0.34910700  0.00000000  0.00000000  1.0
  Sn  Sn20  1  0.65089300  0.00000000  0.00000000  1.0
  Sn  Sn21  1  0.00000000  0.34910700  0.00000000  1.0
  Sn  Sn22  1  0.00000000  0.65089300  0.00000000  1.0
  Sn  Sn23  1  0.65089300  0.65089300  0.00000000  1.0
  Sn  Sn24  1  0.34910700  0.34910700  0.00000000  1.0
  Sn  Sn25  1  0.33333300  0.66666700  0.13409355  1.0
  Sn  Sn26  1  0.66666700  0.33333300  0.86590645  1.0
  Sn  Sn27  1  0.33333300  0.66666700  0.82872763  1.0
  Sn  Sn28  1  0.66666700  0.33333300  0.17127237  1.0
  Sn  Sn29  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os30  1  0.82942620  0.17057380  0.20321821  1.0
  Os  Os31  1  0.17057380  0.82942620  0.79678179  1.0
  Os  Os32  1  0.82942620  0.65885540  0.20321821  1.0
  Os  Os33  1  0.17057380  0.34114460  0.79678179  1.0
  Os  Os34  1  0.34114460  0.17057380  0.20321821  1.0
  Os  Os35  1  0.65885540  0.82942620  0.79678179  1.0

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