ThCo2

Traditional Materials TRA

MP-ID: mp-1062984 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ThCo2

MP-ID

mp-1062984

Elements

Sites

Density

10.9436

g/cm³

Volume

53.09

Å³

Cell a

4.7235

Cell b

4.7235

Cell c

4.7235

α Angle

134.32

β Angle

134.32

γ Angle

66.59

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 21)

2θ	d (Å)	I	hkl
22.52	3.9480	6.9	(1,1,-1)
26.80	3.3260	100.0	(1,0,0)
34.59	2.5931	5.0	(0,0,1)
41.67	2.1674	75.9	(1,1,0)
42.27	2.1383	30.4	(2,1,-1)
45.98	1.9740	14.3	(2,2,-2)
49.73	1.8336	22.6	(1,-1,1)
55.24	1.6630	3.2	(2,0,0)
57.38	1.6057	25.3	(1,0,1)
58.79	1.5707	2.7	(2,2,-1)
64.21	1.4504	9.1	(3,2,-2)
67.26	1.3919	15.9	(2,1,0)
70.04	1.3434	16.0	(3,1,-1)
72.97	1.2965	7.1	(0,0,2)
77.49	1.2318	1.4	(1,1,1)
79.31	1.2080	5.1	(2,-1,1)
82.13	1.1735	10.4	(3,3,-2)
83.33	1.1597	1.2	(1,-1,2)
85.33	1.1376	8.6	(3,2,-1)
87.72	1.1127	18.0	(2,0,1)
88.11	1.1087	4.1	(3,0,0)

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Energy Properties

Formation Energy/atom

0.24137

eV/atom

Energy/atom

-33.07320

eV/atom

Energy above Hull

0.3846

eV/atom

Uncorrected Energy

-7.0810

eV/atom

Volume/atom

17.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0341

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.588

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (5)

aaacimpw aaadxwul aaaetcfx aaafawzb aaafdgqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1062984

Reference Citation

The crystal structure and related material properties of ThCo2 were obtained from the Materials Project database (MP-ID: mp-1062984, 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_ThCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72344714
_cell_length_b   4.72344714
_cell_length_c   4.72344714
_cell_angle_alpha   134.31675865
_cell_angle_beta   134.31675865
_cell_angle_gamma   66.59367617
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCo2
_chemical_formula_sum   'Th1 Co2'
_cell_volume   53.09295800
_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  0.75000000  0.25000000  0.50000000  1.0
  Co  Co2  1  0.25000000  0.75000000  0.50000000  1.0

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