Tm20Cd6NiOs

高熵材料 HEA

MP-ID: mp-3293066 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Tm20Cd6NiOs

MP-ID

mp-3293066

Elements

Sites

Density

9.6444

g/cm³

Volume

740.72

Å³

Cell a

9.4653

Cell b

9.4653

Cell c

9.5468

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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
10.79	8.1972	1.4	(1,0,-1,0)
14.24	6.2192	6.2	(1,0,-1,1)
18.75	4.7326	1.1	(1,1,-2,0)
21.54	4.1250	3.9	(1,0,-1,2)
21.54	4.1250	1.9	(1,-1,0,2)
28.71	3.1096	19.4	(2,0,-2,2)
28.82	3.0982	28.9	(3,-1,-2,0)
30.12	2.9666	40.2	(1,0,-1,3)
30.33	2.9469	9.9	(3,-1,-2,1)
32.78	2.7324	19.0	(3,0,-3,0)
34.13	2.6269	98.9	(3,0,-3,1)
34.51	2.5988	100.0	(2,1,-3,2)
34.51	2.5988	50.0	(3,-1,-2,2)
35.72	2.5136	59.5	(2,0,-2,3)
37.69	2.3867	16.6	(0,0,0,4)
38.03	2.3663	14.3	(2,2,-4,0)
38.03	2.3663	7.2	(4,-2,-2,0)
39.32	2.2915	1.2	(1,0,-1,4)
40.64	2.2199	9.1	(3,-1,-2,3)
40.80	2.2116	1.2	(4,-1,-3,1)
42.42	2.1311	2.3	(2,-1,-1,4)
43.90	2.0625	7.2	(2,0,-2,4)
44.20	2.0493	1.4	(4,0,-4,0)
48.33	1.8831	4.5	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.30016

eV/atom

Energy/atom

-32.01509

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.0151

eV/atom

Volume/atom

26.45

Å³

c/a Ratio

1.0086

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1905

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.714

Element Family

Lanthanide

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8084

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7214

J/mol·K

Ω Parameter

30.5083

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2574

smaller = more stable mixing

VEC

12.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.354

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5832

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjkk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293066

Reference Citation

The crystal structure and related material properties of Tm20Cd6NiOs were obtained from the Materials Project database (MP-ID: mp-3293066, 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_Tm20Cd6NiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.46524796
_cell_length_b   9.46524874
_cell_length_c   9.54680881
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm20Cd6NiOs
_chemical_formula_sum   'Tm20 Cd6 Ni1 Os1'
_cell_volume   740.71802197
_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
  Tm  Tm0  1  0.00000000  0.00000000  0.49986949  1.0
  Tm  Tm1  1  0.00000000  0.00000000  0.00013051  1.0
  Tm  Tm2  1  0.54029717  0.45970283  0.25000000  1.0
  Tm  Tm3  1  0.54029717  0.08059534  0.25000000  1.0
  Tm  Tm4  1  0.91940466  0.45970283  0.25000000  1.0
  Tm  Tm5  1  0.45694027  0.54305973  0.75000000  1.0
  Tm  Tm6  1  0.45694027  0.91388053  0.75000000  1.0
  Tm  Tm7  1  0.08611947  0.54305973  0.75000000  1.0
  Tm  Tm8  1  0.20965835  0.79034165  0.44037416  1.0
  Tm  Tm9  1  0.20965835  0.41931669  0.44037416  1.0
  Tm  Tm10  1  0.58068331  0.79034165  0.44037416  1.0
  Tm  Tm11  1  0.78893826  0.21106174  0.56339735  1.0
  Tm  Tm12  1  0.78893826  0.57787552  0.56339735  1.0
  Tm  Tm13  1  0.42212448  0.21106174  0.56339735  1.0
  Tm  Tm14  1  0.78893826  0.21106174  0.93660265  1.0
  Tm  Tm15  1  0.78893826  0.57787552  0.93660265  1.0
  Tm  Tm16  1  0.42212448  0.21106174  0.93660265  1.0
  Tm  Tm17  1  0.20965835  0.79034165  0.05962584  1.0
  Tm  Tm18  1  0.20965835  0.41931669  0.05962584  1.0
  Tm  Tm19  1  0.58068331  0.79034165  0.05962584  1.0
  Cd  Cd20  1  0.88488393  0.11511607  0.25000000  1.0
  Cd  Cd21  1  0.88488393  0.76976787  0.25000000  1.0
  Cd  Cd22  1  0.23023213  0.11511607  0.25000000  1.0
  Cd  Cd23  1  0.11483333  0.88516667  0.75000000  1.0
  Cd  Cd24  1  0.11483333  0.22966566  0.75000000  1.0
  Cd  Cd25  1  0.77033434  0.88516667  0.75000000  1.0
  Ni  Ni26  1  0.66666700  0.33333300  0.75000000  1.0
  Os  Os27  1  0.33333300  0.66666700  0.25000000  1.0

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