Tb3Lu(CoOs)4

高熵材料 HEA

MP-ID: mp-3293099 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tb3Lu(CoOs)4

MP-ID

mp-3293099

Elements

Sites

Density

13.6250

g/cm³

Volume

200.90

Å³

Cell a

5.2073

Cell b

5.2541

Cell c

9.1573

α Angle

70.50

β Angle

90.00

γ Angle

119.71

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
20.67	4.2968	30.4	(1,-1,-1)
21.02	4.2269	7.5	(0,0,2)
21.09	4.2130	7.6	(0,1,0)
23.39	3.8030	25.8	(0,1,2)
34.08	2.6305	40.5	(1,0,3)
34.17	2.6238	40.3	(1,-2,-1)
34.45	2.6037	61.6	(2,-1,0)
39.53	2.2795	100.0	(1,-2,-3)
39.69	2.2711	14.2	(0,1,4)
39.81	2.2646	14.0	(0,2,2)
40.70	2.2169	30.7	(2,-1,2)
40.74	2.2148	15.4	(2,-2,0)
40.74	2.2148	15.4	(2,0,0)
41.30	2.1860	81.9	(1,-1,3)
41.38	2.1821	80.9	(1,-2,1)
42.06	2.1484	50.0	(2,-2,-2)
42.79	2.1135	27.4	(0,0,4)
42.93	2.1065	27.5	(0,2,0)
47.84	1.9015	2.3	(0,2,4)
50.22	1.8167	1.9	(2,-2,2)
50.22	1.8167	1.9	(2,0,-2)
54.00	1.6981	1.7	(1,0,5)
54.20	1.6923	2.5	(3,-2,-1)
56.04	1.6409	7.1	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.20134

eV/atom

Energy/atom

-33.25443

eV/atom

Energy above Hull

0.0727

eV/atom

Uncorrected Energy

-33.2544

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

1.7585

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1875

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

4.2912

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.898%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4448

smaller = more stable mixing

VEC

8.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.629

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjlr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293099

Reference Citation

The crystal structure and related material properties of Tb3Lu(CoOs)4 were obtained from the Materials Project database (MP-ID: mp-3293099, 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_Tb3Lu(CoOs)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20732442
_cell_length_b   5.25410665
_cell_length_c   9.15725783
_cell_angle_alpha   70.49721588
_cell_angle_beta   90.00000017
_cell_angle_gamma   119.70590095
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Lu(CoOs)4
_chemical_formula_sum   'Tb3 Lu1 Co4 Os4'
_cell_volume   200.89809611
_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  0.81040625  0.12081350  0.56007453  1.0
  Tb  Tb1  1  0.19041880  0.88083661  0.43887968  1.0
  Tb  Tb2  1  0.68907145  0.87814389  0.93981481  1.0
  Lu  Lu3  1  0.30937488  0.11875077  0.06022663  1.0
  Co  Co4  1  0.75128467  0.50255790  0.24727820  1.0
  Co  Co5  1  0.25000962  0.49803329  0.75306832  1.0
  Co  Co6  1  0.25127323  0.50255790  0.24727820  1.0
  Co  Co7  1  0.74802366  0.49803329  0.75306832  1.0
  Os  Os8  1  0.99980957  0.49961814  0.00012187  1.0
  Os  Os9  1  0.50032337  0.50064673  0.49998542  1.0
  Os  Os10  1  0.74854906  0.99709912  0.24820966  1.0
  Os  Os11  1  0.25145344  0.00290787  0.75199835  1.0

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