TbCoOs2C

高熵材料 HEA

MP-ID: mp-3251129 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbCoOs2C

MP-ID

mp-3251129

Elements

Sites

Density

13.5222

g/cm³

Volume

149.90

Å³

Cell a

5.6093

Cell b

5.6093

Cell c

7.3481

α Angle

90.00

β Angle

90.00

γ Angle

139.58

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
16.84	5.2641	25.4	(1,-1,0)
20.76	4.2793	6.6	(1,-1,1)
24.22	3.6740	2.8	(0,0,2)
27.36	3.2594	18.4	(1,0,1)
29.65	3.0128	44.9	(1,-1,2)
34.48	2.6013	62.4	(2,-1,0)
34.48	2.6013	62.4	(1,-2,0)
34.71	2.5846	100.0	(1,0,2)
36.25	2.4779	39.1	(2,-2,1)
36.65	2.4521	9.2	(2,-1,1)
36.65	2.4521	9.2	(1,-2,1)
40.63	2.2207	40.2	(1,-1,3)
42.24	2.1396	18.3	(2,-2,2)
42.58	2.1230	7.9	(2,-1,2)
42.58	2.1230	7.9	(1,-2,2)
44.60	2.0316	61.0	(1,0,3)
46.89	1.9376	44.8	(1,1,0)
49.25	1.8502	3.0	(3,-2,0)
49.25	1.8502	3.0	(2,-3,0)
49.63	1.8370	6.7	(0,0,4)
50.17	1.8184	3.2	(2,0,0)
50.93	1.7931	5.9	(2,-2,3)
51.23	1.7832	7.9	(2,-1,3)
51.23	1.7832	7.9	(1,-2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.27439

eV/atom

Energy/atom

-32.35006

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3501

eV/atom

Volume/atom

14.99

Å³

c/a Ratio

1.3100

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0315

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.6810

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.210%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4911

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.227

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251129

Reference Citation

The crystal structure and related material properties of TbCoOs2C were obtained from the Materials Project database (MP-ID: mp-3251129, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TbCoOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60933394
_cell_length_b   5.60933307
_cell_length_c   7.34808762
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.58400368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCoOs2C
_chemical_formula_sum   'Tb2 Co2 Os4 C2'
_cell_volume   149.89758456
_cell_formula_units_Z   2
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  0.53523611  0.46476389  0.25000000  1.0
  Tb  Tb1  1  0.46476389  0.53523611  0.75000000  1.0
  Co  Co2  1  0.26668880  0.73331120  0.25000000  1.0
  Co  Co3  1  0.73331120  0.26668880  0.75000000  1.0
  Os  Os4  1  0.82553645  0.17446355  0.05980261  1.0
  Os  Os5  1  0.17446355  0.82553645  0.94019739  1.0
  Os  Os6  1  0.17446355  0.82553645  0.55980261  1.0
  Os  Os7  1  0.82553645  0.17446355  0.44019739  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link