ThCo5

传统材料 TRA

MP-ID: mp-809 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

ThCo5

MP-ID

mp-809

Elements

Sites

Density

10.3286

g/cm³

Volume

84.68

Å³

Cell a

4.9488

Cell b

4.9492

Cell c

3.9922

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
20.72	4.2861	17.2	(0,1,-1,0)
20.72	4.2860	17.1	(1,-1,0,0)
20.73	4.2858	17.1	(1,0,-1,0)
22.27	3.9922	41.3	(0,0,0,1)
30.60	2.9213	74.7	(0,1,-1,1)
30.60	2.9213	74.6	(1,-1,0,1)
30.60	2.9212	74.6	(1,0,-1,1)
36.30	2.4746	39.1	(1,-2,1,0)
36.31	2.4745	39.1	(1,1,-2,0)
36.31	2.4744	39.1	(2,-1,-1,0)
42.17	2.1430	38.2	(0,2,-2,0)
42.17	2.1430	38.2	(2,-2,0,0)
42.17	2.1429	38.2	(2,0,-2,0)
43.00	2.1033	100.0	(1,-2,1,1)
43.01	2.1032	100.0	(1,1,-2,1)
43.01	2.1032	100.0	(2,-1,-1,1)
45.44	1.9961	71.8	(0,0,0,2)
50.43	1.8095	4.2	(0,1,-1,2)
50.43	1.8095	4.2	(1,-1,0,2)
50.43	1.8095	4.2	(1,0,-1,2)
56.83	1.6200	1.5	(1,-3,2,0)
56.83	1.6200	1.5	(2,-3,1,0)
56.83	1.6200	1.5	(1,2,-3,0)
56.84	1.6199	1.5	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-0.04543

eV/atom

Energy/atom

-23.31983

eV/atom

Energy above Hull

0.0514

eV/atom

Uncorrected Energy

-23.3198

eV/atom

Volume/atom

14.11

Å³

c/a Ratio

0.8067

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9326

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.081870

μB/Å³

Elastic Properties

K_VRH

2.405

GPa

G_VRH

37.758

GPa

Young's Modulus E

18.172

GPa

Poisson Ratio ν

-0.759

Pugh Ratio K/G

0.064

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.221

Lame λ

-22.767

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.763

Family

Co-based Alloy

Matrix Element

Co · 0.833

Related Tasks

Related computation task IDs (5)

aaadmifr aaadsado aaaelatl aaaeuoiu aaafijyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-809

Reference Citation

The crystal structure and related material properties of ThCo5 were obtained from the Materials Project database (MP-ID: mp-809, 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_ThCo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94884117
_cell_length_b   4.94919256
_cell_length_c   3.99216942
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00103477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCo5
_chemical_formula_sum   'Th1 Co5'
_cell_volume   84.67845669
_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
  Th  Th0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Co  Co1  1  0.33339369  0.66673944  0.00000000  1.0
  Co  Co2  1  0.66660631  0.33326056  -0.00000000  1.0
  Co  Co3  1  0.50000000  -0.00000000  0.50000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co5  1  -0.00000000  0.50000000  0.50000000  1.0

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